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PUBCHEM-ZINC03906427

 MMsINC code: MMs03084070
Type: Neutral
Formula: C11H12N2O2S
SMILES:   s1cccc1C(=O)\C=C/1\NCC(NC\1=O)C
InChI:   InChI=1/C11H12N2O2S/c1-7-6-12-8(11(15)13-7)5-9(14)10-3-2-4-16-10/h2-5,7,12H,6H2,1H3,(H,13,15)/b8-5-/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=65.3419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.295 g/mol  logS: -2.48339  SlogP: 0.9226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0234508  Sterimol/B1: 2.52321  Sterimol/B2: 3.36713  Sterimol/B3: 3.37112
  Sterimol/B4: 4.72384  Sterimol/L: 14.7075 
 
 Surface and Volume Properties
  Accessible surface: 436.422  Positive charged surface: 246.366  Negative charged surface: 190.056  Volume: 215.25
  Hydrophobic surface: 299.311  Hydrophilic surface: 137.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03084071
PUBCHEM-ZINC03906427