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IFLAB-ZINC04166884

 MMsINC code: MMs02024457
Type: Neutral
Formula: C18H18N4O3S2
SMILES:   s1cc(nc1-c1cccnc1)CCNS(=O)(=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C18H18N4O3S2/c1-13(23)21-15-4-6-17(7-5-15)27(24,25)20-10-8-16-12-26-18(22-16)14-3-2-9-19-11-14/h2-7,9,11-12,20H,8,10H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=58.7284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.499 g/mol  logS: -3.71175  SlogP: 2.68447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456106  Sterimol/B1: 3.09604  Sterimol/B2: 3.82002  Sterimol/B3: 3.94182
  Sterimol/B4: 9.36056  Sterimol/L: 16.5329 
 
 Surface and Volume Properties
  Accessible surface: 660.044  Positive charged surface: 385.108  Negative charged surface: 274.936  Volume: 352.125
  Hydrophobic surface: 496.205  Hydrophilic surface: 163.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.