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ANALYTICONDISCOVERY-ZINC05415770

 MMsINC code: MMs00037385
Type: Neutral
Formula: C13H15N3O4S
SMILES:   s1cccc1C(=O)N1CC2N(CC1)C(=O)N(CCO)C2=O
InChI:   InChI=1/C13H15N3O4S/c17-6-5-16-11(18)9-8-14(3-4-15(9)13(16)20)12(19)10-2-1-7-21-10/h1-2,7,9,17H,3-6,8H2/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=60.1258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.346 g/mol  logS: -1.51595  SlogP: -0.171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065923  Sterimol/B1: 2.48319  Sterimol/B2: 3.63784  Sterimol/B3: 4.23484
  Sterimol/B4: 4.51495  Sterimol/L: 15.7523 
 
 Surface and Volume Properties
  Accessible surface: 506.992  Positive charged surface: 322.164  Negative charged surface: 184.828  Volume: 266.125
  Hydrophobic surface: 362.107  Hydrophilic surface: 144.885
 
 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.