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CHEMDIV-ZINC04733518

 MMsINC code: MMs00945826
Type: Neutral
Formula: C25H22N3S+
SMILES:   s1c(ccc1-c1ccccc1)-c1[nH+]c2n(C=CC=C2)c1Nc1c(cccc1C)C
InChI:   InChI=1/C25H21N3S/c1-17-9-8-10-18(2)23(17)27-25-24(26-22-13-6-7-16-28(22)25)21-15-14-20(29-21)19-11-4-3-5-12-19/h3-16,27H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.538 g/mol  logS: -7.25676  SlogP: 6.55564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124534  Sterimol/B1: 2.15819  Sterimol/B2: 3.11964  Sterimol/B3: 6.74573
  Sterimol/B4: 9.20136  Sterimol/L: 16.7659 
 
 Surface and Volume Properties
  Accessible surface: 674.121  Positive charged surface: 384.566  Negative charged surface: 289.555  Volume: 397.125
  Hydrophobic surface: 632.51  Hydrophilic surface: 41.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00945827
CHEMDIV-ZINC04733518