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ASINEX-ZINC04857953

 MMsINC code: MMs00386071
Type: Ionized
Formula: C17H23N4OS+
SMILES:   s1ccnc1NC(=O)C[NH+]1CCN(CC1)c1cc(ccc1C)C
InChI:   InChI=1/C17H22N4OS/c1-13-3-4-14(2)15(11-13)21-8-6-20(7-9-21)12-16(22)19-17-18-5-10-23-17/h3-5,10-11H,6-9,12H2,1-2H3,(H,18,19,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.464 g/mol  logS: -3.43682  SlogP: 1.10354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055178  Sterimol/B1: 2.36901  Sterimol/B2: 3.20998  Sterimol/B3: 4.28321
  Sterimol/B4: 6.90794  Sterimol/L: 19.3509 
 
 Surface and Volume Properties
  Accessible surface: 592.67  Positive charged surface: 408.189  Negative charged surface: 184.481  Volume: 330.25
  Hydrophobic surface: 490.976  Hydrophilic surface: 101.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00386070
ASINEX-ZINC04857953