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COMGENEX-ZINC04608376

 MMsINC code: MMs01152205
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1cccc1CC(=O)Nc1cc(ccc1)C1NC(=S)N(C)C(C)=C1C(OC)=O
InChI:   InChI=1/C20H21N3O3S2/c1-12-17(19(25)26-3)18(22-20(27)23(12)2)13-6-4-7-14(10-13)21-16(24)11-15-8-5-9-28-15/h4-10,18H,11H2,1-3H3,(H,21,24)(H,22,27)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=102.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -5.70328  SlogP: 3.33277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748998  Sterimol/B1: 2.75485  Sterimol/B2: 3.35304  Sterimol/B3: 4.62636
  Sterimol/B4: 7.09542  Sterimol/L: 18.4037 
 
 Surface and Volume Properties
  Accessible surface: 657.606  Positive charged surface: 393.636  Negative charged surface: 263.97  Volume: 376
  Hydrophobic surface: 517.013  Hydrophilic surface: 140.593
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.