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OTAVA-ZINC01935720

 MMsINC code: MMs02569968
Type: Neutral
Formula: C18H18N2O2S2
SMILES:   s1cc(c2c1ncnc2SCC(OC(CC)C)=O)-c1ccccc1
InChI:   InChI=1/C18H18N2O2S2/c1-3-12(2)22-15(21)10-24-18-16-14(13-7-5-4-6-8-13)9-23-17(16)19-11-20-18/h4-9,11-12H,3,10H2,1-2H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -7.57607  SlogP: 4.7921  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0843654  Sterimol/B1: 1.98024  Sterimol/B2: 5.62053  Sterimol/B3: 6.03696
  Sterimol/B4: 6.46748  Sterimol/L: 15.762 
 
 Surface and Volume Properties
  Accessible surface: 596.962  Positive charged surface: 366.337  Negative charged surface: 226.581  Volume: 330
  Hydrophobic surface: 455.659  Hydrophilic surface: 141.303
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.