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IBS-ZINC00508213

 MMsINC code: MMs01743134
Type: Neutral
Formula: C16H19N3O3S
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)N=C1N1CCN(CC1)CCO
InChI:   InChI=1/C16H19N3O3S/c20-9-8-18-4-6-19(7-5-18)16-17-15(22)14(23-16)11-12-2-1-3-13(21)10-12/h1-3,10-11,20-21H,4-9H2/b14-11-

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Potential Energy
Epot(MMFF94)=106.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.412 g/mol  logS: -2.56168  SlogP: 0.9724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362699  Sterimol/B1: 2.67752  Sterimol/B2: 3.96757  Sterimol/B3: 4.01013
  Sterimol/B4: 6.65021  Sterimol/L: 16.8607 
 
 Surface and Volume Properties
  Accessible surface: 574.614  Positive charged surface: 400.966  Negative charged surface: 173.648  Volume: 304.625
  Hydrophobic surface: 372.647  Hydrophilic surface: 201.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01743135
IBS-ZINC00508213