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IBS-ZINC02294504

 MMsINC code: MMs01825881
Type: Neutral
Formula: C17H18N4O2S
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N=C1N1CCN(CC1)CCC#N
InChI:   InChI=1/C17H18N4O2S/c18-6-1-7-20-8-10-21(11-9-20)17-19-16(23)15(24-17)12-13-2-4-14(22)5-3-13/h2-5,12,22H,1,7-11H2/b15-12-

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Potential Energy
Epot(MMFF94)=97.0176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.423 g/mol  logS: -3.02351  SlogP: 1.89378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034031  Sterimol/B1: 2.84202  Sterimol/B2: 3.80063  Sterimol/B3: 4.25294
  Sterimol/B4: 6.40535  Sterimol/L: 18.589 
 
 Surface and Volume Properties
  Accessible surface: 597.955  Positive charged surface: 391.719  Negative charged surface: 206.236  Volume: 316.5
  Hydrophobic surface: 362.937  Hydrophilic surface: 235.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01825882
IBS-ZINC02294504