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OTAVA-ZINC01980784

 MMsINC code: MMs02576347
Type: Neutral
Formula: C21H23N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N(C)C1CCCCC1)C2=O)-c1ccccc1
InChI:   InChI=1/C21H23N3O2S/c1-23(16-10-6-3-7-11-16)18(25)12-24-14-22-20-19(21(24)26)17(13-27-20)15-8-4-2-5-9-15/h2,4-5,8-9,13-14,16H,3,6-7,10-12H2,1H3

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Potential Energy
Epot(MMFF94)=62.6343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -5.91085  SlogP: 4.3218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987246  Sterimol/B1: 2.01475  Sterimol/B2: 4.9196  Sterimol/B3: 6.03861
  Sterimol/B4: 6.25871  Sterimol/L: 15.8562 
 
 Surface and Volume Properties
  Accessible surface: 638.922  Positive charged surface: 406.458  Negative charged surface: 232.463  Volume: 363.75
  Hydrophobic surface: 561.241  Hydrophilic surface: 77.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.