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COMGENEX-ZINC04374866
MMsINC code: MMs01133726
Type:
Neutral
Formula:
C
2
2
H
3
2
N
2
O
2
S
SMILES:
S1CC(N(C(=O)c2ccccc2)C1C1CCCCC1)C(=O)NC(C(C)C)C
InChI:
InChI=1/C22H32N2O2S/c1-15(2)16(3)23-20(25)19-14-27-22(18-12-8-5-9-13-18)24(19)21(26)17-10-6-4-7-11-17/h4,6-7,10-11,15-16,18-19,22H,5,8-9,12-14H2,1-3H3,(H,23,25)/t16-,19+,22-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=122.885 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 388.576 g/mol
logS: -5.85137
SlogP: 4.3113
Reactive groups: 0
Topological Properties
Globularity: 0.120719
Sterimol/B1: 3.36388
Sterimol/B2: 4.59611
Sterimol/B3: 5.19852
Sterimol/B4: 5.94025
Sterimol/L: 15.8632
Surface and Volume Properties
Accessible surface: 633.992
Positive charged surface: 425.985
Negative charged surface: 208.006
Volume: 391.625
Hydrophobic surface: 508.452
Hydrophilic surface: 125.54
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 0
Chiral centers: 3
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.