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ASINEX-ZINC00933919

 MMsINC code: MMs00226113
Type: Neutral
Formula: C19H25N3O3S
SMILES:   S=C(N(CC1=Cc2cc(ccc2NC1=O)C)CCO)NCC1OCCC1
InChI:   InChI=1/C19H25N3O3S/c1-13-4-5-17-14(9-13)10-15(18(24)21-17)12-22(6-7-23)19(26)20-11-16-3-2-8-25-16/h4-5,9-10,16,23H,2-3,6-8,11-12H2,1H3,(H,20,26)(H,21,24)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=73.6664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -4.55256  SlogP: 1.67832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640513  Sterimol/B1: 2.28993  Sterimol/B2: 4.04353  Sterimol/B3: 4.04621
  Sterimol/B4: 8.79228  Sterimol/L: 17.2618 
 
 Surface and Volume Properties
  Accessible surface: 638.155  Positive charged surface: 459.293  Negative charged surface: 178.862  Volume: 358.5
  Hydrophobic surface: 490.366  Hydrophilic surface: 147.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.