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ENAMINE-ZINC03555876

 MMsINC code: MMs01506295
Type: Neutral
Formula: C15H19N3O3S2
SMILES:   s1c(cnc1NC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)C
InChI:   InChI=1/C15H19N3O3S2/c1-4-18(5-2)23(20,21)13-8-6-12(7-9-13)14(19)17-15-16-10-11(3)22-15/h6-10H,4-5H2,1-3H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.467 g/mol  logS: -3.70761  SlogP: 2.73432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420199  Sterimol/B1: 2.45413  Sterimol/B2: 2.56051  Sterimol/B3: 5.20635
  Sterimol/B4: 6.38579  Sterimol/L: 18.715 
 
 Surface and Volume Properties
  Accessible surface: 586.116  Positive charged surface: 341.415  Negative charged surface: 244.702  Volume: 316.625
  Hydrophobic surface: 430.283  Hydrophilic surface: 155.833
 
 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.