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OTAVA-ZINC01935708

 MMsINC code: MMs02569958
Type: Neutral
Formula: C21H22N2O2S2
SMILES:   s1cc(c2c1ncnc2SC(C(OC1CCCCC1)=O)C)-c1ccccc1
InChI:   InChI=1/C21H22N2O2S2/c1-14(21(24)25-16-10-6-3-7-11-16)27-20-18-17(15-8-4-2-5-9-15)12-26-19(18)22-13-23-20/h2,4-5,8-9,12-14,16H,3,6-7,10-11H2,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=101.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -8.51823  SlogP: 5.7148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690941  Sterimol/B1: 2.39785  Sterimol/B2: 3.97332  Sterimol/B3: 5.15281
  Sterimol/B4: 8.40879  Sterimol/L: 17.6059 
 
 Surface and Volume Properties
  Accessible surface: 638.215  Positive charged surface: 403.728  Negative charged surface: 229.764  Volume: 372
  Hydrophobic surface: 531.674  Hydrophilic surface: 106.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.