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COMGENEX-ZINC04751596

MMsINC code: MMs01156758

Type: Neutral
Formula: C25H36N2O2S
SMILES:   s1c(ccc1C)CN(Cc1ccccc1)C(=O)CN(C(=O)C(C)(C)C)CC(CC)C
InChI:   InChI=1/C25H36N2O2S/c1-7-19(2)15-27(24(29)25(4,5)6)18-23(28)26(16-21-11-9-8-10-12-21)17-22-14-13-20(3)30-22/h8-14,19H,7,15-18H2,1-6H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=141.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.641 g/mol  logS: -5.2382  SlogP: 6.03892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104275  Sterimol/B1: 3.36062  Sterimol/B2: 4.71254  Sterimol/B3: 5.60787
  Sterimol/B4: 8.87771  Sterimol/L: 17.4489 
 
 Surface and Volume Properties
  Accessible surface: 692.414  Positive charged surface: 429.076  Negative charged surface: 263.337  Volume: 448.125
  Hydrophobic surface: 575.843  Hydrophilic surface: 116.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.