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ENAMINE-ZINC02658950

 MMsINC code: MMs01280874
Type: Neutral
Formula: C13H15N3O3S2
SMILES:   s1c(cnc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1)C
InChI:   InChI=1/C13H15N3O3S2/c1-9-8-14-13(20-9)15-12(17)10-5-4-6-11(7-10)21(18,19)16(2)3/h4-8H,1-3H3,(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.413 g/mol  logS: -3.05319  SlogP: 1.95412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339101  Sterimol/B1: 3.10386  Sterimol/B2: 4.06611  Sterimol/B3: 4.22025
  Sterimol/B4: 5.73883  Sterimol/L: 17.2948 
 
 Surface and Volume Properties
  Accessible surface: 547.19  Positive charged surface: 335.796  Negative charged surface: 211.394  Volume: 280.5
  Hydrophobic surface: 427.431  Hydrophilic surface: 119.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.