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IBS-ZINC02421807

 MMsINC code: MMs01858724
Type: Ionized
Formula: C19H23N4OS+
SMILES:   s1c2n(nc(c2cc1C(=O)N1CC[NH+](CC1)C)C)-c1cc(ccc1)C
InChI:   InChI=1/C19H22N4OS/c1-13-5-4-6-15(11-13)23-19-16(14(2)20-23)12-17(25-19)18(24)22-9-7-21(3)8-10-22/h4-6,11-12H,7-10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.486 g/mol  logS: -4.80643  SlogP: 1.67434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632933  Sterimol/B1: 3.18187  Sterimol/B2: 4.3016  Sterimol/B3: 5.15423
  Sterimol/B4: 7.11419  Sterimol/L: 18.4633 
 
 Surface and Volume Properties
  Accessible surface: 628.63  Positive charged surface: 425.512  Negative charged surface: 198.674  Volume: 346.25
  Hydrophobic surface: 539.414  Hydrophilic surface: 89.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01858723
IBS-ZINC02421807