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CHEMDIV-ZINC04004508

 MMsINC code: MMs00922416
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-/m0/s1

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Potential Energy
Epot(MMFF94)=21.6454 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: 0.0573793  Sterimol/B1: 2.14495  Sterimol/B2: 2.42491  Sterimol/B3: 5.22868
  Sterimol/B4: 8.26815  Sterimol/L: 19.3281 
 
 Surface and Volume Properties
  Accessible surface: 668.107  Positive charged surface: 451.981  Negative charged surface: 216.126  Volume: 367.75
  Hydrophobic surface: 521.162  Hydrophilic surface: 146.945
 
 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.