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IFLAB-ZINC04079291

 MMsINC code: MMs02014128
Type: Neutral
Formula: C17H15N3O4S
SMILES:   s1c(C(=O)C)c(nc1NC(=O)c1cc(N2C(=O)CCC2=O)ccc1)C
InChI:   InChI=1/C17H15N3O4S/c1-9-15(10(2)21)25-17(18-9)19-16(24)11-4-3-5-12(8-11)20-13(22)6-7-14(20)23/h3-5,8H,6-7H2,1-2H3,(H,18,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.39 g/mol  logS: -4.00091  SlogP: 2.55982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211237  Sterimol/B1: 2.09889  Sterimol/B2: 3.64468  Sterimol/B3: 3.93137
  Sterimol/B4: 8.0594  Sterimol/L: 18.4254 
 
 Surface and Volume Properties
  Accessible surface: 590.399  Positive charged surface: 318.291  Negative charged surface: 272.108  Volume: 312.125
  Hydrophobic surface: 422.138  Hydrophilic surface: 168.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.