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ANALYTICONDISCOVERY-ZINC04222107
MMsINC code: MMs00030559
Type:
Neutral
Formula:
C
2
9
H
3
5
N
5
O
3
S
SMILES:
s1c2CC3(C(C(O)C(CC3)C(C(=O)N(Cc3ccccc3)C)C)C(c2nc1NC(=O)c1nc
cnc1)C)C
InChI:
InChI=1/C29H35N5O3S/c1-17(27(37)34(4)16-19-8-6-5-7-9-19)20-10-11-29(3)14-22-24(18(2)23(29)25(20)35)32-28(38-22)33-26(36)21-15-30-12-13-31-21/h5-9,12-13,15,17-18,20,23,25,35H,10-11,14,16H2,1-4H3,(H,32,33,36)/t17-,18-,20+,23+,25-,29-/m0/s1
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=187.244 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 533.697 g/mol
logS: -4.51506
SlogP: 4.79947
Reactive groups: 0
Topological Properties
Globularity: 0.0751877
Sterimol/B1: 2.24706
Sterimol/B2: 5.23921
Sterimol/B3: 5.3077
Sterimol/B4: 6.5981
Sterimol/L: 24.2508
Surface and Volume Properties
Accessible surface: 809.92
Positive charged surface: 576.279
Negative charged surface: 233.641
Volume: 502.625
Hydrophobic surface: 620.585
Hydrophilic surface: 189.335
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 6
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.