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ENAMINE-ZINC01505521

 MMsINC code: MMs01242085
Type: Neutral
Formula: C14H15N3O3S2
SMILES:   s1ccnc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChI:   InChI=1/C14H15N3O3S2/c18-13(16-14-15-7-10-21-14)11-3-5-12(6-4-11)22(19,20)17-8-1-2-9-17/h3-7,10H,1-2,8-9H2,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=44.7514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.424 g/mol  logS: -3.29218  SlogP: 2.1799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07777  Sterimol/B1: 2.34427  Sterimol/B2: 3.96081  Sterimol/B3: 4.62063
  Sterimol/B4: 5.81921  Sterimol/L: 17.1443 
 
 Surface and Volume Properties
  Accessible surface: 545.122  Positive charged surface: 322.188  Negative charged surface: 222.934  Volume: 287.25
  Hydrophobic surface: 419.221  Hydrophilic surface: 125.901
 
 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.