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ENAMINE-ZINC03291964

 MMsINC code: MMs01353751
Type: Neutral
Formula: C13H15N3O4S
SMILES:   S(CC(=O)NCC1OCCC1)c1oc(nn1)-c1occc1
InChI:   InChI=1/C13H15N3O4S/c17-11(14-7-9-3-1-5-18-9)8-21-13-16-15-12(20-13)10-4-2-6-19-10/h2,4,6,9H,1,3,5,7-8H2,(H,14,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=45.3492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.346 g/mol  logS: -5.41009  SlogP: 1.7169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142865  Sterimol/B1: 3.01207  Sterimol/B2: 3.04057  Sterimol/B3: 3.10078
  Sterimol/B4: 4.68158  Sterimol/L: 20.2376 
 
 Surface and Volume Properties
  Accessible surface: 564.949  Positive charged surface: 338.119  Negative charged surface: 226.83  Volume: 272.375
  Hydrophobic surface: 383.709  Hydrophilic surface: 181.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.