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COMGENEX-ZINC04489912

 MMsINC code: MMs01141403
Type: Neutral
Formula: C16H26ClN3O4S
SMILES:   ClC(C(=O)N(Cc1scc(n1)C(=O)NCCCOC)CCCOC)C
InChI:   InChI=1/C16H26ClN3O4S/c1-12(17)16(22)20(7-5-9-24-3)10-14-19-13(11-25-14)15(21)18-6-4-8-23-2/h11-12H,4-10H2,1-3H3,(H,18,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=83.8951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.92 g/mol  logS: -2.20683  SlogP: 2.5881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685893  Sterimol/B1: 2.35318  Sterimol/B2: 5.30813  Sterimol/B3: 6.04532
  Sterimol/B4: 8.73218  Sterimol/L: 17.2799 
 
 Surface and Volume Properties
  Accessible surface: 684.901  Positive charged surface: 491.295  Negative charged surface: 193.607  Volume: 362.5
  Hydrophobic surface: 520.425  Hydrophilic surface: 164.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.