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ENAMINE-ZINC01467524

 MMsINC code: MMs01241449
Type: Neutral
Formula: C23H21N4O3S+
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1[nH+]c2c([nH]1)
cccc2
InChI:   InChI=1/C23H20N4O3S/c1-15-13-16-7-2-5-12-21(16)27(15)31(29,30)18-9-6-8-17(14-18)22(28)26-23-24-19-10-3-4-11-20(19)25-23/h2-12,14-15H,13H2,1H3,(H2,24,25,26,28)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.512 g/mol  logS: -6.60042  SlogP: 3.37417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521654  Sterimol/B1: 4.12863  Sterimol/B2: 4.75384  Sterimol/B3: 4.78618
  Sterimol/B4: 6.38757  Sterimol/L: 19.7753 
 
 Surface and Volume Properties
  Accessible surface: 682.322  Positive charged surface: 400.878  Negative charged surface: 281.444  Volume: 394.75
  Hydrophobic surface: 494.399  Hydrophilic surface: 187.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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


MMs01241450
ENAMINE-ZINC01467524