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IFLAB-ZINC04176845

 MMsINC code: MMs02026352
Type: Neutral
Formula: C20H15N3O3S
SMILES:   s1c(cnc1NC(=O)c1cc(N2C(=O)CCC2=O)ccc1)-c1ccccc1
InChI:   InChI=1/C20H15N3O3S/c24-17-9-10-18(25)23(17)15-8-4-7-14(11-15)19(26)22-20-21-12-16(27-20)13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,21,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.424 g/mol  logS: -5.61751  SlogP: 3.7158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012969  Sterimol/B1: 3.74481  Sterimol/B2: 3.82804  Sterimol/B3: 3.92153
  Sterimol/B4: 5.77446  Sterimol/L: 20.8273 
 
 Surface and Volume Properties
  Accessible surface: 630.129  Positive charged surface: 331.636  Negative charged surface: 298.493  Volume: 339.25
  Hydrophobic surface: 488.994  Hydrophilic surface: 141.135
 
 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.