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ENAMINE-ZINC05222764

 MMsINC code: MMs01601041
Type: Neutral
Formula: C20H19N3O3S
SMILES:   s1c2c(nc1CN1C(=O)C(NC1=O)(Cc1ccccc1OC)C)cccc2
InChI:   InChI=1/C20H19N3O3S/c1-20(11-13-7-3-5-9-15(13)26-2)18(24)23(19(25)22-20)12-17-21-14-8-4-6-10-16(14)27-17/h3-10H,11-12H2,1-2H3,(H,22,25)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=64.2771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -4.52628  SlogP: 3.62447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884082  Sterimol/B1: 3.91854  Sterimol/B2: 4.18602  Sterimol/B3: 4.33254
  Sterimol/B4: 5.58794  Sterimol/L: 17.0134 
 
 Surface and Volume Properties
  Accessible surface: 612.18  Positive charged surface: 365.565  Negative charged surface: 246.616  Volume: 347
  Hydrophobic surface: 496.084  Hydrophilic surface: 116.096
 
 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.