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IBS-ZINC02850991

 MMsINC code: MMs01870206
Type: Neutral
Formula: C18H16N4O4S
SMILES:   S(=O)(=O)(N1C(CCC1=O)c1onc(n1)-c1ncccc1)c1ccc(cc1)C
InChI:   InChI=1/C18H16N4O4S/c1-12-5-7-13(8-6-12)27(24,25)22-15(9-10-16(22)23)18-20-17(21-26-18)14-4-2-3-11-19-14/h2-8,11,15H,9-10H2,1H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=65.7424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.416 g/mol  logS: -4.68793  SlogP: 2.58792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639143  Sterimol/B1: 2.71582  Sterimol/B2: 3.52867  Sterimol/B3: 4.93667
  Sterimol/B4: 7.52311  Sterimol/L: 18.1704 
 
 Surface and Volume Properties
  Accessible surface: 615.492  Positive charged surface: 329.985  Negative charged surface: 285.507  Volume: 333.875
  Hydrophobic surface: 474.149  Hydrophilic surface: 141.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.