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CHEMDIV-ZINC06947358

 MMsINC code: MMs01067728
Type: Neutral
Formula: C9H12N2O2S
SMILES:   s1cccc1C(=O)NCCNC(=O)C
InChI:   InChI=1/C9H12N2O2S/c1-7(12)10-4-5-11-9(13)8-3-2-6-14-8/h2-3,6H,4-5H2,1H3,(H,10,12)(H,11,13)

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Potential Energy
Epot(MMFF94)=15.2066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.273 g/mol  logS: -1.51761  SlogP: 0.614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121123  Sterimol/B1: 2.37529  Sterimol/B2: 2.3754  Sterimol/B3: 3.71877
  Sterimol/B4: 3.77299  Sterimol/L: 15.6602 
 
 Surface and Volume Properties
  Accessible surface: 431.428  Positive charged surface: 241.582  Negative charged surface: 189.846  Volume: 198.25
  Hydrophobic surface: 329.993  Hydrophilic surface: 101.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.