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COMGENEX-ZINC04807740

 MMsINC code: MMs01163680
Type: Neutral
Formula: C16H26ClN3O2S
SMILES:   ClC(C(=O)N(Cc1scc(n1)C(=O)NCCCC)CCCC)C
InChI:   InChI=1/C16H26ClN3O2S/c1-4-6-8-18-15(21)13-11-23-14(19-13)10-20(9-7-5-2)16(22)12(3)17/h11-12H,4-10H2,1-3H3,(H,18,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=64.2064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.922 g/mol  logS: -3.60641  SlogP: 4.1153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576059  Sterimol/B1: 2.87877  Sterimol/B2: 3.1409  Sterimol/B3: 5.00323
  Sterimol/B4: 7.39771  Sterimol/L: 19.4003 
 
 Surface and Volume Properties
  Accessible surface: 645.262  Positive charged surface: 408.364  Negative charged surface: 236.897  Volume: 346.375
  Hydrophobic surface: 450.557  Hydrophilic surface: 194.705
 
 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.