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ASINEX-ZINC00879360

 MMsINC code: MMs00205177
Type: Neutral
Formula: C20H27N3O4S
SMILES:   S=C(N(CC1=Cc2cc(OCC)ccc2NC1=O)CCO)NCC1OCCC1
InChI:   InChI=1/C20H27N3O4S/c1-2-26-16-5-6-18-14(11-16)10-15(19(25)22-18)13-23(7-8-24)20(28)21-12-17-4-3-9-27-17/h5-6,10-11,17,24H,2-4,7-9,12-13H2,1H3,(H,21,28)(H,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -4.45623  SlogP: 1.7686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744535  Sterimol/B1: 3.1219  Sterimol/B2: 4.09559  Sterimol/B3: 4.74815
  Sterimol/B4: 8.65558  Sterimol/L: 17.5414 
 
 Surface and Volume Properties
  Accessible surface: 691.085  Positive charged surface: 506.617  Negative charged surface: 184.468  Volume: 382.75
  Hydrophobic surface: 506.358  Hydrophilic surface: 184.727
 
 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.