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CHEMBRIDGE-ZINC00097797

 MMsINC code: MMs00587732
Type: Neutral
Formula: C15H18N2O2S2
SMILES:   s1c2CCCCc2c2c1ncnc2SC(C(OCC)=O)C
InChI:   InChI=1/C15H18N2O2S2/c1-3-19-15(18)9(2)20-13-12-10-6-4-5-7-11(10)21-14(12)17-8-16-13/h8-9H,3-7H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.453 g/mol  logS: -6.03673  SlogP: 3.61374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410864  Sterimol/B1: 2.5204  Sterimol/B2: 3.69108  Sterimol/B3: 4.32657
  Sterimol/B4: 7.05536  Sterimol/L: 16.3249 
 
 Surface and Volume Properties
  Accessible surface: 554.424  Positive charged surface: 378.376  Negative charged surface: 170.482  Volume: 293
  Hydrophobic surface: 400.408  Hydrophilic surface: 154.016
 
 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.