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CHEMDIV-ZINC04968690

 MMsINC code: MMs00974816
Type: Neutral
Formula: C19H26N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N(Cc1ccccc1)C)c1c(n[nH]c1C)C
InChI:   InChI=1/C19H26N4O3S/c1-14-18(15(2)21-20-14)27(25,26)23-11-9-17(10-12-23)19(24)22(3)13-16-7-5-4-6-8-16/h4-8,17H,9-13H2,1-3H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=69.7115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.508 g/mol  logS: -2.5046  SlogP: 2.35224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106384  Sterimol/B1: 2.05554  Sterimol/B2: 3.70145  Sterimol/B3: 4.91045
  Sterimol/B4: 7.22448  Sterimol/L: 16.0977 
 
 Surface and Volume Properties
  Accessible surface: 609.11  Positive charged surface: 395.755  Negative charged surface: 213.355  Volume: 365.75
  Hydrophobic surface: 472.322  Hydrophilic surface: 136.788
 
 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.