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CHEMBRIDGE-ZINC02846840

 MMsINC code: MMs00726244
Type: Neutral
Formula: C9H12N2O2S
SMILES:   s1cccc1CNC(=O)C(=O)NCC
InChI:   InChI=1/C9H12N2O2S/c1-2-10-8(12)9(13)11-6-7-4-3-5-14-7/h3-5H,2,6H2,1H3,(H,10,12)(H,11,13)

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Potential Energy
Epot(MMFF94)=23.5471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.273 g/mol  logS: -1.83746  SlogP: 0.7668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412396  Sterimol/B1: 3.18906  Sterimol/B2: 3.29386  Sterimol/B3: 3.66228
  Sterimol/B4: 3.91933  Sterimol/L: 15.3152 
 
 Surface and Volume Properties
  Accessible surface: 437.005  Positive charged surface: 254.496  Negative charged surface: 182.508  Volume: 196.875
  Hydrophobic surface: 305.586  Hydrophilic surface: 131.419
 
 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.