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ASINEX-ZINC04966771

 MMsINC code: MMs00415576
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1ccnc1NC(=O)CN1CCC(CC1)C(=O)c1ccccc1
InChI:   InChI=1/C17H19N3O2S/c21-15(19-17-18-8-11-23-17)12-20-9-6-14(7-10-20)16(22)13-4-2-1-3-5-13/h1-5,8,11,14H,6-7,9-10,12H2,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -3.36434  SlogP: 2.6765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569848  Sterimol/B1: 2.87179  Sterimol/B2: 3.20704  Sterimol/B3: 4.44632
  Sterimol/B4: 6.60312  Sterimol/L: 18.6876 
 
 Surface and Volume Properties
  Accessible surface: 576.568  Positive charged surface: 366.464  Negative charged surface: 210.105  Volume: 307.5
  Hydrophobic surface: 478.768  Hydrophilic surface: 97.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00415577
ASINEX-ZINC04966771