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ASINEX-ZINC04133231

 MMsINC code: MMs00309010
Type: Neutral
Formula: C19H27N3O3S
SMILES:   S=C(N(CC1=Cc2cc(OC)ccc2NC1=O)CCCO)NCC(C)C
InChI:   InChI=1/C19H27N3O3S/c1-13(2)11-20-19(26)22(7-4-8-23)12-15-9-14-10-16(25-3)5-6-17(14)21-18(15)24/h5-6,9-10,13,23H,4,7-8,11-12H2,1-3H3,(H,20,26)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.509 g/mol  logS: -4.36652  SlogP: 2.2456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118508  Sterimol/B1: 4.20328  Sterimol/B2: 4.49062  Sterimol/B3: 5.0163
  Sterimol/B4: 6.54501  Sterimol/L: 16.899 
 
 Surface and Volume Properties
  Accessible surface: 648.867  Positive charged surface: 457.591  Negative charged surface: 191.276  Volume: 365.375
  Hydrophobic surface: 440.969  Hydrophilic surface: 207.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.