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ENAMINE-ZINC04546049

 MMsINC code: MMs01546433
Type: Neutral
Formula: C20H18N2O3S
SMILES:   s1c2cc(ccc2nc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C20H18N2O3S/c23-19(22-16-7-3-5-13-4-1-2-6-15(13)16)11-25-20(24)14-8-9-17-18(10-14)26-12-21-17/h1-2,4,6,8-10,12,16H,3,5,7,11H2,(H,22,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=79.5006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.441 g/mol  logS: -5.29305  SlogP: 3.74237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414849  Sterimol/B1: 2.4771  Sterimol/B2: 2.85286  Sterimol/B3: 4.46702
  Sterimol/B4: 7.36461  Sterimol/L: 19.5403 
 
 Surface and Volume Properties
  Accessible surface: 623.196  Positive charged surface: 371.304  Negative charged surface: 251.893  Volume: 335.125
  Hydrophobic surface: 491.188  Hydrophilic surface: 132.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.