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ANALYTICONDISCOVERY-ZINC04270886

 MMsINC code: MMs00035189
Type: Neutral
Formula: C12H15N3O2S
SMILES:   s1cccc1CC1NC(=O)C2N(CCNC2)C1=O
InChI:   InChI=1/C12H15N3O2S/c16-11-10-7-13-3-4-15(10)12(17)9(14-11)6-8-2-1-5-18-8/h1-2,5,9-10,13H,3-4,6-7H2,(H,14,16)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=99.0237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.337 g/mol  logS: -1.53035  SlogP: -0.41063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687157  Sterimol/B1: 2.96532  Sterimol/B2: 3.45999  Sterimol/B3: 3.92874
  Sterimol/B4: 5.03835  Sterimol/L: 14.2489 
 
 Surface and Volume Properties
  Accessible surface: 455.015  Positive charged surface: 290.946  Negative charged surface: 164.069  Volume: 237.75
  Hydrophobic surface: 341.409  Hydrophilic surface: 113.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.