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COMGENEX-ZINC04793431

 MMsINC code: MMs01161138
Type: Neutral
Formula: C18H30ClN3O2S
SMILES:   ClCC(C(=O)N(Cc1scc(n1)C(=O)NCC(C)C)CC(C)C)(C)C
InChI:   InChI=1/C18H30ClN3O2S/c1-12(2)7-20-16(23)14-10-25-15(21-14)9-22(8-13(3)4)17(24)18(5,6)11-19/h10,12-13H,7-9,11H2,1-6H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=122.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.976 g/mol  logS: -2.93776  SlogP: 4.0449  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0900712  Sterimol/B1: 2.12746  Sterimol/B2: 5.53276  Sterimol/B3: 5.75417
  Sterimol/B4: 6.46151  Sterimol/L: 17.144 
 
 Surface and Volume Properties
  Accessible surface: 659.883  Positive charged surface: 396.424  Negative charged surface: 263.458  Volume: 372.5
  Hydrophobic surface: 431.792  Hydrophilic surface: 228.091
 
 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.