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IBS-ZINC02424068

 MMsINC code: MMs01859462
Type: Neutral
Formula: C18H23N3O2S
SMILES:   S1\C(=C\c2ccc(OCCC)cc2)\C(=O)N=C1N1CCN(CC1)C
InChI:   InChI=1/C18H23N3O2S/c1-3-12-23-15-6-4-14(5-7-15)13-16-17(22)19-18(24-16)21-10-8-20(2)9-11-21/h4-7,13H,3,8-12H2,1-2H3/b16-13+

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Potential Energy
Epot(MMFF94)=89.5193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -3.70553  SlogP: 2.6931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287571  Sterimol/B1: 2.65677  Sterimol/B2: 3.34341  Sterimol/B3: 4.52266
  Sterimol/B4: 5.18165  Sterimol/L: 21.6 
 
 Surface and Volume Properties
  Accessible surface: 638.569  Positive charged surface: 468.081  Negative charged surface: 170.488  Volume: 337
  Hydrophobic surface: 501.968  Hydrophilic surface: 136.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01859463
IBS-ZINC02424068