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COMGENEX-ZINC06801251

 MMsINC code: MMs01210587
Type: Ionized
Formula: C18H23N4OS+
SMILES:   s1c2n(nc(c2cc1C(=O)NCCC[NH3+])CC)-c1ccc(cc1)C
InChI:   InChI=1/C18H22N4OS/c1-3-15-14-11-16(17(23)20-10-4-9-19)24-18(14)22(21-15)13-7-5-12(2)6-8-13/h5-8,11H,3-4,9-10,19H2,1-2H3,(H,20,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.475 g/mol  logS: -4.96059  SlogP: 2.31959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179201  Sterimol/B1: 2.10538  Sterimol/B2: 2.51522  Sterimol/B3: 3.44802
  Sterimol/B4: 11.5828  Sterimol/L: 17.4828 
 
 Surface and Volume Properties
  Accessible surface: 646.941  Positive charged surface: 432.473  Negative charged surface: 209.653  Volume: 338
  Hydrophobic surface: 491.25  Hydrophilic surface: 155.691
 
 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:


MMs01210586
COMGENEX-ZINC06801251