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ENAMINE-ZINC05943473

 MMsINC code: MMs01648247
Type: Neutral
Formula: C17H17N3O3S2
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1cc(S(=O)(=O)N(C)C)c(cc1)C
InChI:   InChI=1/C17H17N3O3S2/c1-11-4-6-13(9-16(11)25(22,23)20(2)3)19-17(21)12-5-7-14-15(8-12)24-10-18-14/h4-10H,1-3H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.473 g/mol  logS: -4.11401  SlogP: 3.10732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028108  Sterimol/B1: 3.28167  Sterimol/B2: 3.30762  Sterimol/B3: 3.96187
  Sterimol/B4: 6.65045  Sterimol/L: 17.878 
 
 Surface and Volume Properties
  Accessible surface: 583.346  Positive charged surface: 343.124  Negative charged surface: 240.222  Volume: 326.25
  Hydrophobic surface: 439.029  Hydrophilic surface: 144.317
 
 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.