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IFLAB-ZINC02694968

 MMsINC code: MMs01994865
Type: Neutral
Formula: C18H18N4O3S2
SMILES:   s1c2cc(S(=O)(=O)N3CCCCC3)ccc2nc1NC(=O)c1ncccc1
InChI:   InChI=1/C18H18N4O3S2/c23-17(15-6-2-3-9-19-15)21-18-20-14-8-7-13(12-16(14)26-18)27(24,25)22-10-4-1-5-11-22/h2-3,6-9,12H,1,4-5,10-11H2,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=54.7611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.499 g/mol  logS: -4.20421  SlogP: 3.1182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368027  Sterimol/B1: 3.05588  Sterimol/B2: 3.50875  Sterimol/B3: 4.84446
  Sterimol/B4: 5.12576  Sterimol/L: 20.5939 
 
 Surface and Volume Properties
  Accessible surface: 639.403  Positive charged surface: 387.347  Negative charged surface: 252.056  Volume: 347
  Hydrophobic surface: 495.654  Hydrophilic surface: 143.749
 
 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.