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COMGENEX-ZINC06837070

 MMsINC code: MMs01215486
Type: Neutral
Formula: C21H18N2O3S
SMILES:   S1CC(=O)N(C1c1ccc(NC(=O)c2occc2)cc1)c1ccc(cc1)C
InChI:   InChI=1/C21H18N2O3S/c1-14-4-10-17(11-5-14)23-19(24)13-27-21(23)15-6-8-16(9-7-15)22-20(25)18-3-2-12-26-18/h2-12,21H,13H2,1H3,(H,22,25)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=104.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.452 g/mol  logS: -6.46581  SlogP: 4.71442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124636  Sterimol/B1: 1.969  Sterimol/B2: 3.98276  Sterimol/B3: 4.07468
  Sterimol/B4: 10.3366  Sterimol/L: 16.1684 
 
 Surface and Volume Properties
  Accessible surface: 626.231  Positive charged surface: 349.383  Negative charged surface: 276.849  Volume: 350.75
  Hydrophobic surface: 496.722  Hydrophilic surface: 129.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.