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OTAVA-ZINC01291295

 MMsINC code: MMs02560454
Type: Neutral
Formula: C24H23N3O2S
SMILES:   s1cc(c2c1N=CN(C(C(=O)Nc1c(cc(cc1C)C)C)C)C2=O)-c1ccccc1
InChI:   InChI=1/C24H23N3O2S/c1-14-10-15(2)21(16(3)11-14)26-22(28)17(4)27-13-25-23-20(24(27)29)19(12-30-23)18-8-6-5-7-9-18/h5-13,17H,1-4H3,(H,26,28)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=111.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -7.49163  SlogP: 5.48316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105667  Sterimol/B1: 2.64591  Sterimol/B2: 5.21688  Sterimol/B3: 5.30569
  Sterimol/B4: 6.94696  Sterimol/L: 17.6794 
 
 Surface and Volume Properties
  Accessible surface: 681.504  Positive charged surface: 375.655  Negative charged surface: 305.85  Volume: 397.25
  Hydrophobic surface: 599.911  Hydrophilic surface: 81.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.