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NIH-ZINC04057353

 MMsINC code: MMs02529797
Type: Neutral
Formula: C19H24N4O5S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1)C(=O)N1CCN(CC1)C(OCC)=O)CS(=O)(=O)C2
InChI:   InChI=1/C19H24N4O5S2/c1-2-28-19(25)23-8-6-22(7-9-23)17(24)13-4-3-5-14(10-13)20-18-21-15-11-30(26,27)12-16(15)29-18/h3-5,10,15-16H,2,6-9,11-12H2,1H3,(H,20,21)/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=96.2684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.556 g/mol  logS: -3.79802  SlogP: 1.2812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577652  Sterimol/B1: 2.35679  Sterimol/B2: 3.73948  Sterimol/B3: 3.87637
  Sterimol/B4: 10.8069  Sterimol/L: 17.9885 
 
 Surface and Volume Properties
  Accessible surface: 715.608  Positive charged surface: 462.545  Negative charged surface: 253.064  Volume: 391.75
  Hydrophobic surface: 474.203  Hydrophilic surface: 241.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.