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CHEMBRIDGE-ZINC04614201

 MMsINC code: MMs00773260
Type: Neutral
Formula: C21H18N2O4S
SMILES:   S\1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C/c1ccoc1
InChI:   InChI=1/C21H18N2O4S/c1-3-27-20(25)17-13(2)22-21-23(18(17)15-7-5-4-6-8-15)19(24)16(28-21)11-14-9-10-26-12-14/h4-12,18H,3H2,1-2H3/b16-11+/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=77.7416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.451 g/mol  logS: -5.91853  SlogP: 4.2394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168906  Sterimol/B1: 2.44993  Sterimol/B2: 2.79506  Sterimol/B3: 6.83813
  Sterimol/B4: 8.58954  Sterimol/L: 15.0274 
 
 Surface and Volume Properties
  Accessible surface: 620.281  Positive charged surface: 333.075  Negative charged surface: 287.206  Volume: 358.25
  Hydrophobic surface: 491.788  Hydrophilic surface: 128.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.