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COMGENEX-ZINC00961671

 MMsINC code: MMs01128077
Type: Neutral
Formula: C16H17Cl2N3O3S
SMILES:   Clc1cccc(Cl)c1NC(=O)N(Cc1scc(n1)C(OC)=O)CCC
InChI:   InChI=1/C16H17Cl2N3O3S/c1-3-7-21(8-13-19-12(9-25-13)15(22)24-2)16(23)20-14-10(17)5-4-6-11(14)18/h4-6,9H,3,7-8H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=69.3743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.302 g/mol  logS: -4.32376  SlogP: 4.947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899501  Sterimol/B1: 2.34521  Sterimol/B2: 3.61616  Sterimol/B3: 4.33633
  Sterimol/B4: 10.7078  Sterimol/L: 14.1555 
 
 Surface and Volume Properties
  Accessible surface: 629.655  Positive charged surface: 336.023  Negative charged surface: 293.632  Volume: 343.375
  Hydrophobic surface: 527.051  Hydrophilic surface: 102.604
 
 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.