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OTAVA-ZINC01935772

 MMsINC code: MMs02570003
Type: Neutral
Formula: C21H24N2O2S2
SMILES:   s1cc(c2c1ncnc2SC(C(OCCCCC)=O)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H24N2O2S2/c1-4-5-6-11-25-21(24)15(3)27-20-18-17(12-26-19(18)22-13-23-20)16-9-7-14(2)8-10-16/h7-10,12-13,15H,4-6,11H2,1-3H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=98.7294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.567 g/mol  logS: -9.08043  SlogP: 5.88072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360208  Sterimol/B1: 2.95988  Sterimol/B2: 4.1256  Sterimol/B3: 6.08162
  Sterimol/B4: 7.5001  Sterimol/L: 19.5504 
 
 Surface and Volume Properties
  Accessible surface: 688.789  Positive charged surface: 445.658  Negative charged surface: 238.973  Volume: 381.25
  Hydrophobic surface: 554.551  Hydrophilic surface: 134.238
 
 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.