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OTAVA-ZINC01933725

 MMsINC code: MMs02569415
Type: Neutral
Formula: C21H26N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)NCCCC)c1NC(=O)c1ccccc1)C
InChI:   InChI=1/C21H26N2O2S/c1-3-4-12-22-20(25)18-16-11-10-14(2)13-17(16)26-21(18)23-19(24)15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3,(H,22,25)(H,23,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=68.5566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.517 g/mol  logS: -6.11424  SlogP: 4.65504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505666  Sterimol/B1: 2.16568  Sterimol/B2: 2.37343  Sterimol/B3: 4.98735
  Sterimol/B4: 12.8406  Sterimol/L: 17.1515 
 
 Surface and Volume Properties
  Accessible surface: 676.398  Positive charged surface: 438.513  Negative charged surface: 237.885  Volume: 366.75
  Hydrophobic surface: 559.991  Hydrophilic surface: 116.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.