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CHEMDIV-ZINC06917300

 MMsINC code: MMs01061742
Type: Neutral
Formula: C19H24N4O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ncn(c1)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C19H24N4O3S/c24-18(21-17-9-5-7-15-6-1-2-8-16(15)17)12-22-13-19(20-14-22)27(25,26)23-10-3-4-11-23/h1-2,6,8,13-14,17H,3-5,7,9-12H2,(H,21,24)/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.492 g/mol  logS: -3.50164  SlogP: 2.22327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405408  Sterimol/B1: 2.52484  Sterimol/B2: 3.70139  Sterimol/B3: 4.42177
  Sterimol/B4: 7.5913  Sterimol/L: 18.5135 
 
 Surface and Volume Properties
  Accessible surface: 652.861  Positive charged surface: 446.65  Negative charged surface: 206.211  Volume: 357
  Hydrophobic surface: 540.363  Hydrophilic surface: 112.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.