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CHEMDIV-ZINC06781595

 MMsINC code: MMs01021876
Type: Neutral
Formula: C19H18N4O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)Nc1cccnc1
InChI:   InChI=1/C19H18N4O3S/c1-22-13-16(11-18(22)19(24)21-15-6-4-9-20-12-15)27(25,26)23-10-8-14-5-2-3-7-17(14)23/h2-7,9,11-13H,8,10H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=94.2922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.444 g/mol  logS: -2.50817  SlogP: 2.78297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719871  Sterimol/B1: 2.10462  Sterimol/B2: 3.61374  Sterimol/B3: 4.79681
  Sterimol/B4: 8.18213  Sterimol/L: 18.3212 
 
 Surface and Volume Properties
  Accessible surface: 620.917  Positive charged surface: 397.288  Negative charged surface: 223.629  Volume: 343.625
  Hydrophobic surface: 498.89  Hydrophilic surface: 122.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.