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IBS-ZINC00727905

 MMsINC code: MMs01757689
Type: Neutral
Formula: C19H22N4O3S2
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NNC(=S)Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C19H22N4O3S2/c24-18(21-22-19(27)20-16-9-3-1-4-10-16)15-8-7-13-23(14-15)28(25,26)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2,(H,21,24)(H2,20,22,27)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=95.4062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.542 g/mol  logS: -4.76451  SlogP: 2.1051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343912  Sterimol/B1: 3.23025  Sterimol/B2: 4.14779  Sterimol/B3: 4.28864
  Sterimol/B4: 5.6597  Sterimol/L: 21.1499 
 
 Surface and Volume Properties
  Accessible surface: 677.554  Positive charged surface: 364.65  Negative charged surface: 312.904  Volume: 373.25
  Hydrophobic surface: 490.59  Hydrophilic surface: 186.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.