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IBS-ZINC06760122

 MMsINC code: MMs01970562
Type: Neutral
Formula: C17H21N3O4S
SMILES:   S1\C(=C\c2cc(OC)c(O)cc2)\C(=O)N=C1N1CCN(CC1)CCO
InChI:   InChI=1/C17H21N3O4S/c1-24-14-10-12(2-3-13(14)22)11-15-16(23)18-17(25-15)20-6-4-19(5-7-20)8-9-21/h2-3,10-11,21-22H,4-9H2,1H3/b15-11+

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Potential Energy
Epot(MMFF94)=114.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.438 g/mol  logS: -2.61206  SlogP: 0.981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277423  Sterimol/B1: 1.99523  Sterimol/B2: 3.29044  Sterimol/B3: 3.58245
  Sterimol/B4: 6.36662  Sterimol/L: 19.6236 
 
 Surface and Volume Properties
  Accessible surface: 617.593  Positive charged surface: 465.531  Negative charged surface: 152.062  Volume: 329.625
  Hydrophobic surface: 410.868  Hydrophilic surface: 206.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01970563
IBS-ZINC06760122