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ASINEX-ZINC04974214

 MMsINC code: MMs00419486
Type: Neutral
Formula: C19H23N3O3S
SMILES:   s1cc(nc1NC(=O)CN1CC(CCC1)C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C19H23N3O3S/c1-2-25-18(24)15-9-6-10-22(11-15)12-17(23)21-19-20-16(13-26-19)14-7-4-3-5-8-14/h3-5,7-8,13,15H,2,6,9-12H2,1H3,(H,20,21,23)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.477 g/mol  logS: -4.39565  SlogP: 3.0237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173726  Sterimol/B1: 2.49688  Sterimol/B2: 4.01061  Sterimol/B3: 4.35917
  Sterimol/B4: 4.44676  Sterimol/L: 23.2594 
 
 Surface and Volume Properties
  Accessible surface: 667.292  Positive charged surface: 440.565  Negative charged surface: 226.727  Volume: 351
  Hydrophobic surface: 549.496  Hydrophilic surface: 117.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00419487
ASINEX-ZINC04974214