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CHEMDIV-ZINC04004511

MMsINC code: MMs00922417

Type: Neutral
Formula: C19H26N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(CCc1ccccc1)C)c1[nH]cnc1
InChI:   InChI=1/C19H26N4O3S/c1-15(7-8-16-5-3-2-4-6-16)22-19(24)17-9-11-23(12-10-17)27(25,26)18-13-20-14-21-18/h2-6,13-15,17H,7-12H2,1H3,(H,20,21)(H,22,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=22.7117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.508 g/mol  logS: -3.0537  SlogP: 1.94787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478759  Sterimol/B1: 2.21607  Sterimol/B2: 2.52584  Sterimol/B3: 5.12752
  Sterimol/B4: 8.67111  Sterimol/L: 18.948 
 
 Surface and Volume Properties
  Accessible surface: 666.29  Positive charged surface: 447.49  Negative charged surface: 218.8  Volume: 365.5
  Hydrophobic surface: 515.885  Hydrophilic surface: 150.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.