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COMGENEX-ZINC04589507

 MMsINC code: MMs01150124
Type: Neutral
Formula: C17H27N3O4S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCCC(OC)=O)CCCCCC
InChI:   InChI=1/C17H27N3O4S/c1-3-4-5-6-11-20(15(22)8-7-9-16(23)24-2)13-14(21)19-17-18-10-12-25-17/h10,12H,3-9,11,13H2,1-2H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=45.9409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.486 g/mol  logS: -3.57334  SlogP: 2.8338  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0491086  Sterimol/B1: 2.85902  Sterimol/B2: 3.91455  Sterimol/B3: 5.10145
  Sterimol/B4: 10.8732  Sterimol/L: 19.0602 
 
 Surface and Volume Properties
  Accessible surface: 701.503  Positive charged surface: 514.251  Negative charged surface: 187.252  Volume: 359.125
  Hydrophobic surface: 540.474  Hydrophilic surface: 161.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.