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CHEMBRIDGE-ZINC04901963

 MMsINC code: MMs00809729
Type: Neutral
Formula: C13H13IN2O2S
SMILES:   Ic1cc(ccc1O)\C=C/1\N(C)C(=S)N(CC)C\1=O
InChI:   InChI=1/C13H13IN2O2S/c1-3-16-12(18)10(15(2)13(16)19)7-8-4-5-11(17)9(14)6-8/h4-7,17H,3H2,1-2H3/b10-7-

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Potential Energy
Epot(MMFF94)=78.5905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.229 g/mol  logS: -4.69645  SlogP: 2.4165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633609  Sterimol/B1: 2.39998  Sterimol/B2: 3.76408  Sterimol/B3: 4.47235
  Sterimol/B4: 5.34834  Sterimol/L: 15.0242 
 
 Surface and Volume Properties
  Accessible surface: 501.515  Positive charged surface: 242.95  Negative charged surface: 258.564  Volume: 274.375
  Hydrophobic surface: 336.823  Hydrophilic surface: 164.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.