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OTAVA-ZINC01942396

 MMsINC code: MMs02571705
Type: Neutral
Formula: C21H24N4O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CCN(CC1)C)C2=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C21H24N4O2S/c1-14-4-5-16(10-15(14)2)17-12-28-20-19(17)21(27)25(13-22-20)11-18(26)24-8-6-23(3)7-9-24/h4-5,10,12-13H,6-9,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -5.43428  SlogP: 2.92154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532139  Sterimol/B1: 2.0319  Sterimol/B2: 3.5363  Sterimol/B3: 3.86228
  Sterimol/B4: 9.9739  Sterimol/L: 18.256 
 
 Surface and Volume Properties
  Accessible surface: 661.942  Positive charged surface: 453.181  Negative charged surface: 208.762  Volume: 376
  Hydrophobic surface: 577.502  Hydrophilic surface: 84.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02571706
OTAVA-ZINC01942396