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CHEMDIV-ZINC06847193

 MMsINC code: MMs01047241
Type: Neutral
Formula: C14H17N3O3S
SMILES:   s1cccc1CNC(=O)CN1CC(=O)N2C(CCC2)C1=O
InChI:   InChI=1/C14H17N3O3S/c18-12(15-7-10-3-2-6-21-10)8-16-9-13(19)17-5-1-4-11(17)14(16)20/h2-3,6,11H,1,4-5,7-9H2,(H,15,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=84.8387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.374 g/mol  logS: -2.17206  SlogP: 0.4639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711435  Sterimol/B1: 3.44609  Sterimol/B2: 3.96219  Sterimol/B3: 4.0511
  Sterimol/B4: 4.26913  Sterimol/L: 16.7889 
 
 Surface and Volume Properties
  Accessible surface: 543.872  Positive charged surface: 346.966  Negative charged surface: 196.906  Volume: 278.625
  Hydrophobic surface: 416.662  Hydrophilic surface: 127.21
 
 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.