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ENAMINE-ZINC03401282

 MMsINC code: MMs01420173
Type: Neutral
Formula: C18H19N3O4S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1nnc(n1CC)-c1ccccc1OC
InChI:   InChI=1/C18H19N3O4S/c1-4-21-16(13-7-5-6-8-14(13)23-2)19-20-18(21)26-11-12-9-10-15(25-12)17(22)24-3/h5-10H,4,11H2,1-3H3

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Potential Energy
Epot(MMFF94)=72.8053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -6.6179  SlogP: 4.1783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575266  Sterimol/B1: 2.24769  Sterimol/B2: 3.8093  Sterimol/B3: 6.11358
  Sterimol/B4: 6.17652  Sterimol/L: 19.7225 
 
 Surface and Volume Properties
  Accessible surface: 655.905  Positive charged surface: 430.85  Negative charged surface: 225.055  Volume: 344.75
  Hydrophobic surface: 500.791  Hydrophilic surface: 155.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.