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CHEMBRIDGE-ZINC02887758

 MMsINC code: MMs00736227
Type: Neutral
Formula: C13H15N3O4S2
SMILES:   s1cccc1C(=O)NC(=S)N1CCNC(=O)C1CC(OC)=O
InChI:   InChI=1/C13H15N3O4S2/c1-20-10(17)7-8-11(18)14-4-5-16(8)13(21)15-12(19)9-3-2-6-22-9/h2-3,6,8H,4-5,7H2,1H3,(H,14,18)(H,15,19,21)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=88.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.412 g/mol  logS: -3.54362  SlogP: 0.1263  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176448  Sterimol/B1: 2.53481  Sterimol/B2: 4.26729  Sterimol/B3: 5.34743
  Sterimol/B4: 8.45666  Sterimol/L: 14.0929 
 
 Surface and Volume Properties
  Accessible surface: 533.313  Positive charged surface: 316.203  Negative charged surface: 217.109  Volume: 286.375
  Hydrophobic surface: 363.501  Hydrophilic surface: 169.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.