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CHEMDIV-ZINC05969563

 MMsINC code: MMs00997767
Type: Neutral
Formula: C16H17ClN4O3S
SMILES:   Clc1cc(ccc1NC(=O)CSc1nc(N)c(cn1)C(OCC)=O)C
InChI:   InChI=1/C16H17ClN4O3S/c1-3-24-15(23)10-7-19-16(21-14(10)18)25-8-13(22)20-12-5-4-9(2)6-11(12)17/h4-7H,3,8H2,1-2H3,(H,20,22)(H2,18,19,21)

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Potential Energy
Epot(MMFF94)=58.6414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.856 g/mol  logS: -5.8566  SlogP: 2.92812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00807727  Sterimol/B1: 2.41403  Sterimol/B2: 2.49209  Sterimol/B3: 3.26533
  Sterimol/B4: 8.03303  Sterimol/L: 20.9034 
 
 Surface and Volume Properties
  Accessible surface: 646.949  Positive charged surface: 392.697  Negative charged surface: 254.252  Volume: 329.125
  Hydrophobic surface: 428.815  Hydrophilic surface: 218.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.