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ASINEX-ZINC00879784

 MMsINC code: MMs00205375
Type: Neutral
Formula: C19H25N3O2S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)C1CCCC1)NCC
InChI:   InChI=1/C19H25N3O2S/c1-3-20-19(25)22(15-6-4-5-7-15)12-14-10-13-8-9-16(24-2)11-17(13)21-18(14)23/h8-11,15H,3-7,12H2,1-2H3,(H,20,25)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -4.91967  SlogP: 3.1697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701531  Sterimol/B1: 2.12074  Sterimol/B2: 2.84787  Sterimol/B3: 4.86803
  Sterimol/B4: 9.16454  Sterimol/L: 16.2953 
 
 Surface and Volume Properties
  Accessible surface: 583.525  Positive charged surface: 399.214  Negative charged surface: 184.311  Volume: 346.125
  Hydrophobic surface: 445.152  Hydrophilic surface: 138.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.