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CHEMBRIDGE-ZINC00528617

 MMsINC code: MMs00631167
Type: Neutral
Formula: C17H14ClNO3S
SMILES:   Clc1sc(cc1)C(=O)CC1(O)c2c(N(CC=C)C1=O)cccc2
InChI:   InChI=1/C17H14ClNO3S/c1-2-9-19-12-6-4-3-5-11(12)17(22,16(19)21)10-13(20)14-7-8-15(18)23-14/h2-8,22H,1,9-10H2/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=66.6483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.822 g/mol  logS: -4.73046  SlogP: 3.7062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824347  Sterimol/B1: 2.12775  Sterimol/B2: 3.85855  Sterimol/B3: 4.08976
  Sterimol/B4: 9.51639  Sterimol/L: 15.0031 
 
 Surface and Volume Properties
  Accessible surface: 563.289  Positive charged surface: 253.62  Negative charged surface: 309.67  Volume: 303.125
  Hydrophobic surface: 435.601  Hydrophilic surface: 127.688
 
 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.