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ENAMINE-ZINC02631019

 MMsINC code: MMs01262225
Type: Neutral
Formula: C22H22N3S2+
SMILES:   s1cc(nc1-c1ccc(cc1)C)CSc1[nH+]ccn1-c1ccc(cc1C)C
InChI:   InChI=1/C22H21N3S2/c1-15-4-7-18(8-5-15)21-24-19(13-26-21)14-27-22-23-10-11-25(22)20-9-6-16(2)12-17(20)3/h4-13H,14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.571 g/mol  logS: -7.89014  SlogP: 5.89886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762983  Sterimol/B1: 2.98416  Sterimol/B2: 4.81596  Sterimol/B3: 5.01716
  Sterimol/B4: 7.28017  Sterimol/L: 16.871 
 
 Surface and Volume Properties
  Accessible surface: 678.494  Positive charged surface: 419.843  Negative charged surface: 258.651  Volume: 387.125
  Hydrophobic surface: 568.045  Hydrophilic surface: 110.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01262226
ENAMINE-ZINC02631019