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ASINEX-ZINC00879949

 MMsINC code: MMs00205449
Type: Neutral
Formula: C19H25N3O4S
SMILES:   S=C(N(CC1=Cc2cc(OC)ccc2NC1=O)CCO)NCC1OCCC1
InChI:   InChI=1/C19H25N3O4S/c1-25-15-4-5-17-13(10-15)9-14(18(24)21-17)12-22(6-7-23)19(27)20-11-16-3-2-8-26-16/h4-5,9-10,16,23H,2-3,6-8,11-12H2,1H3,(H,20,27)(H,21,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -4.12902  SlogP: 1.3785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852874  Sterimol/B1: 2.63418  Sterimol/B2: 4.33077  Sterimol/B3: 4.45692
  Sterimol/B4: 8.84188  Sterimol/L: 16.6989 
 
 Surface and Volume Properties
  Accessible surface: 659.181  Positive charged surface: 492.929  Negative charged surface: 166.252  Volume: 364
  Hydrophobic surface: 495.547  Hydrophilic surface: 163.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.