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CHEMSTAR-ZINC02757390

 MMsINC code: MMs01082175
Type: Neutral
Formula: C20H22N2O3S
SMILES:   s1cccc1C1NC(=O)N(C)C(C)=C1C(OCCCc1ccccc1)=O
InChI:   InChI=1/C20H22N2O3S/c1-14-17(18(16-11-7-13-26-16)21-20(24)22(14)2)19(23)25-12-6-10-15-8-4-3-5-9-15/h3-5,7-9,11,13,18H,6,10,12H2,1-2H3,(H,21,24)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=50.8441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -4.24938  SlogP: 3.98967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681763  Sterimol/B1: 2.28184  Sterimol/B2: 2.79157  Sterimol/B3: 4.67256
  Sterimol/B4: 8.08276  Sterimol/L: 17.9301 
 
 Surface and Volume Properties
  Accessible surface: 628.161  Positive charged surface: 382.13  Negative charged surface: 246.031  Volume: 351.25
  Hydrophobic surface: 543.916  Hydrophilic surface: 84.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.