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ENAMINE-ZINC03326243

 MMsINC code: MMs01373371
Type: Neutral
Formula: C25H22ClN3O2S
SMILES:   Clc1ccccc1C(=O)NC(CC(=O)Nc1sc2c(CCCC2)c1C#N)c1ccccc1
InChI:   InChI=1/C25H22ClN3O2S/c26-20-12-6-4-11-18(20)24(31)28-21(16-8-2-1-3-9-16)14-23(30)29-25-19(15-27)17-10-5-7-13-22(17)32-25/h1-4,6,8-9,11-12,21H,5,7,10,13-14H2,(H,28,31)(H,29,30)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=97.9344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.989 g/mol  logS: -7.3163  SlogP: 5.74732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774572  Sterimol/B1: 2.28045  Sterimol/B2: 4.13979  Sterimol/B3: 4.60504
  Sterimol/B4: 10.8251  Sterimol/L: 18.0198 
 
 Surface and Volume Properties
  Accessible surface: 752.561  Positive charged surface: 418.888  Negative charged surface: 333.673  Volume: 426.375
  Hydrophobic surface: 641.225  Hydrophilic surface: 111.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.