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PUBCHEM-ZINC05988548

 MMsINC code: MMs03479437
Type: Neutral
Formula: C21H22N5OS+
SMILES:   S(CCOc1cc(ccc1)C)c1[nH]c2c([n+](cnc2N)Cc2ccccc2)n1
InChI:   InChI=1/C21H21N5OS/c1-15-6-5-9-17(12-15)27-10-11-28-21-24-18-19(22)23-14-26(20(18)25-21)13-16-7-3-2-4-8-16/h2-9,12,14H,10-11,13H2,1H3,(H2,22,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.507 g/mol  logS: -7.08338  SlogP: 3.62182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427921  Sterimol/B1: 2.99036  Sterimol/B2: 4.2789  Sterimol/B3: 4.71925
  Sterimol/B4: 7.43638  Sterimol/L: 17.985 
 
 Surface and Volume Properties
  Accessible surface: 684.427  Positive charged surface: 431.728  Negative charged surface: 252.7  Volume: 375.5
  Hydrophobic surface: 489.448  Hydrophilic surface: 194.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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: no related molecules available.