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IFLAB-ZINC01077611

 MMsINC code: MMs01983158
Type: Neutral
Formula: C18H18N4O3S2
SMILES:   s1c2cc(S(=O)(=O)N3CCCCC3)ccc2nc1NC(=O)c1cccnc1
InChI:   InChI=1/C18H18N4O3S2/c23-17(13-5-4-8-19-12-13)21-18-20-15-7-6-14(11-16(15)26-18)27(24,25)22-9-2-1-3-10-22/h4-8,11-12H,1-3,9-10H2,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=55.3485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.499 g/mol  logS: -4.05129  SlogP: 3.1182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376272  Sterimol/B1: 3.05665  Sterimol/B2: 3.5695  Sterimol/B3: 4.72828
  Sterimol/B4: 5.11575  Sterimol/L: 20.5863 
 
 Surface and Volume Properties
  Accessible surface: 626.271  Positive charged surface: 386.854  Negative charged surface: 239.417  Volume: 347.875
  Hydrophobic surface: 489.604  Hydrophilic surface: 136.667
 
 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.