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ANALYTICONDISCOVERY-ZINC03840986
MMsINC code: MMs00027811
Type:
Ionized
Formula:
C
2
7
H
4
0
N
5
O
3
S+
SMILES:
s1c2CC3(C(C(O)C(CC3)C(C(=O)N3CC[NH+](CC3)C)C)C(c2nc1NC(=O)c1
n(ccc1)C)C)C
InChI:
InChI=1/C27H39N5O3S/c1-16(25(35)32-13-11-30(4)12-14-32)18-8-9-27(3)15-20-22(17(2)21(27)23(18)33)28-26(36-20)29-24(34)19-7-6-10-31(19)5/h6-7,10,16-18,21,23,33H,8-9,11-15H2,1-5H3,(H,28,29,34)/p+1/t16-,17-,18+,21+,23-,27-/m0/s1
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=90.4745 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 514.715 g/mol
logS: -3.62301
SlogP: 2.13907
Reactive groups: 0
Topological Properties
Globularity: 0.0737812
Sterimol/B1: 2.15643
Sterimol/B2: 4.43104
Sterimol/B3: 6.72243
Sterimol/B4: 7.03662
Sterimol/L: 23.0038
Surface and Volume Properties
Accessible surface: 807.402
Positive charged surface: 604.58
Negative charged surface: 202.822
Volume: 505.875
Hydrophobic surface: 590.207
Hydrophilic surface: 217.195
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 1
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
search links for this molecule:
Parent related molecule:
MMs00027810
ANALYTICONDISCOVERY-ZINC03840986