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ENAMINE-ZINC02625069

 MMsINC code: MMs01258121
Type: Neutral
Formula: C19H18N4O4S2
SMILES:   s1c2cc(Nc3oc4c(n3)cc(S(=O)(=O)N3CCOCC3)cc4)ccc2nc1C
InChI:   InChI=1/C19H18N4O4S2/c1-12-20-15-4-2-13(10-18(15)28-12)21-19-22-16-11-14(3-5-17(16)27-19)29(24,25)23-6-8-26-9-7-23/h2-5,10-11H,6-9H2,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=72.5447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.509 g/mol  logS: -5.11939  SlogP: 3.51042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319757  Sterimol/B1: 2.8796  Sterimol/B2: 3.31449  Sterimol/B3: 4.4692
  Sterimol/B4: 5.1803  Sterimol/L: 21.0238 
 
 Surface and Volume Properties
  Accessible surface: 669.388  Positive charged surface: 407.852  Negative charged surface: 261.536  Volume: 364.625
  Hydrophobic surface: 514.98  Hydrophilic surface: 154.408
 
 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.