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OTAVA-ZINC00904711

 MMsINC code: MMs02556211
Type: Neutral
Formula: C17H16N2O2S2
SMILES:   s1c2ncnc(SCC(OCc3ccccc3)=O)c2c(C)c1C
InChI:   InChI=1/C17H16N2O2S2/c1-11-12(2)23-17-15(11)16(18-10-19-17)22-9-14(20)21-8-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -6.53526  SlogP: 4.41004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0313414  Sterimol/B1: 2.17182  Sterimol/B2: 3.61201  Sterimol/B3: 3.62373
  Sterimol/B4: 7.50136  Sterimol/L: 19.3664 
 
 Surface and Volume Properties
  Accessible surface: 602.367  Positive charged surface: 344.272  Negative charged surface: 253.356  Volume: 316
  Hydrophobic surface: 470.43  Hydrophilic surface: 131.937
 
 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.