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COMGENEX-ZINC04606719

 MMsINC code: MMs01151601
Type: Neutral
Formula: C14H23N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(C)C)CCCOCC
InChI:   InChI=1/C14H23N3O3S/c1-4-20-8-5-7-17(13(19)11(2)3)10-12(18)16-14-15-6-9-21-14/h6,9,11H,4-5,7-8,10H2,1-3H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=51.7781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.422 g/mol  logS: -2.20744  SlogP: 1.9928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818268  Sterimol/B1: 2.80921  Sterimol/B2: 4.1076  Sterimol/B3: 4.19931
  Sterimol/B4: 7.22297  Sterimol/L: 17.3235 
 
 Surface and Volume Properties
  Accessible surface: 598.637  Positive charged surface: 420.139  Negative charged surface: 178.498  Volume: 304.5
  Hydrophobic surface: 445.609  Hydrophilic surface: 153.028
 
 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.