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CHEMBRIDGE-ZINC00645423

 MMsINC code: MMs00637721
Type: Neutral
Formula: C21H22N2O2S2
SMILES:   s1c2CC(CCc2c2c1ncnc2SC(C(OCc1ccccc1)=O)C)C
InChI:   InChI=1/C21H22N2O2S2/c1-13-8-9-16-17(10-13)27-20-18(16)19(22-12-23-20)26-14(2)21(24)25-11-15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=78.2993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -7.99264  SlogP: 5.30644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450096  Sterimol/B1: 2.50692  Sterimol/B2: 3.99377  Sterimol/B3: 4.13649
  Sterimol/B4: 8.74686  Sterimol/L: 19.7543 
 
 Surface and Volume Properties
  Accessible surface: 670.527  Positive charged surface: 416.971  Negative charged surface: 248.362  Volume: 373.375
  Hydrophobic surface: 513.344  Hydrophilic surface: 157.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.