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ENAMINE-ZINC06653401

 MMsINC code: MMs01693677
Type: Neutral
Formula: C19H23N3O4S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)Nc1nc(ccc1)C
InChI:   InChI=1/C19H23N3O4S/c1-13-5-4-6-18(20-13)21-19(23)16-7-9-17(10-8-16)27(24,25)22-11-14(2)26-15(3)12-22/h4-10,14-15H,11-12H2,1-3H3,(H,20,21,23)/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=85.0855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -3.58084  SlogP: 2.44022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365305  Sterimol/B1: 2.59597  Sterimol/B2: 3.33281  Sterimol/B3: 4.44279
  Sterimol/B4: 6.32486  Sterimol/L: 19.1578 
 
 Surface and Volume Properties
  Accessible surface: 650.415  Positive charged surface: 398.571  Negative charged surface: 251.844  Volume: 358.25
  Hydrophobic surface: 496.21  Hydrophilic surface: 154.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.