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NANOSIN-ZINC00040975

 MMsINC code: MMs02189807
Type: Neutral
Formula: C13H14N2OS
SMILES:   s1ccnc1NC(=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C13H14N2OS/c1-8-6-9(2)11(10(3)7-8)12(16)15-13-14-4-5-17-13/h4-7H,1-3H3,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -4.248  SlogP: 3.32066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056888  Sterimol/B1: 2.71019  Sterimol/B2: 3.75684  Sterimol/B3: 4.75692
  Sterimol/B4: 4.75747  Sterimol/L: 14.6495 
 
 Surface and Volume Properties
  Accessible surface: 467.801  Positive charged surface: 272.125  Negative charged surface: 195.676  Volume: 237
  Hydrophobic surface: 412.089  Hydrophilic surface: 55.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.