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IFLAB-ZINC05255498

 MMsINC code: MMs02085409
Type: Neutral
Formula: C17H14ClN3O3S
SMILES:   Clc1cc(ccc1)C(=O)Nc1sc2c(CCN(C2)C(OC)=O)c1C#N
InChI:   InChI=1/C17H14ClN3O3S/c1-24-17(23)21-6-5-12-13(8-19)16(25-14(12)9-21)20-15(22)10-3-2-4-11(18)7-10/h2-4,7H,5-6,9H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=59.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.836 g/mol  logS: -4.85885  SlogP: 3.91635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286167  Sterimol/B1: 2.44734  Sterimol/B2: 2.56304  Sterimol/B3: 4.6015
  Sterimol/B4: 7.68759  Sterimol/L: 18.5029 
 
 Surface and Volume Properties
  Accessible surface: 606.854  Positive charged surface: 343.629  Negative charged surface: 263.225  Volume: 321.875
  Hydrophobic surface: 464.823  Hydrophilic surface: 142.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.