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OTAVA-ZINC00954187

 MMsINC code: MMs02557964
Type: Neutral
Formula: C24H23N3OS
SMILES:   s1c(cnc1NC(=O)\C(=C\c1ccc(cc1)C(C)(C)C)\C#N)Cc1ccccc1
InChI:   InChI=1/C24H23N3OS/c1-24(2,3)20-11-9-18(10-12-20)13-19(15-25)22(28)27-23-26-16-21(29-23)14-17-7-5-4-6-8-17/h4-13,16H,14H2,1-3H3,(H,26,27,28)/b19-13+

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Potential Energy
Epot(MMFF94)=106.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.534 g/mol  logS: -7.69445  SlogP: 5.57705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353356  Sterimol/B1: 3.14352  Sterimol/B2: 4.00417  Sterimol/B3: 5.00333
  Sterimol/B4: 5.2608  Sterimol/L: 21.2205 
 
 Surface and Volume Properties
  Accessible surface: 703.721  Positive charged surface: 407.247  Negative charged surface: 296.473  Volume: 396.625
  Hydrophobic surface: 537.347  Hydrophilic surface: 166.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.