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ENAMINE-ZINC06589084

 MMsINC code: MMs01680113
Type: Neutral
Formula: C22H22N3S2+
SMILES:   s1cc(nc1-c1ccccc1)C[NH+]1CCC(CC1)c1sc2c(n1)cccc2
InChI:   InChI=1/C22H21N3S2/c1-2-6-16(7-3-1)21-23-18(15-26-21)14-25-12-10-17(11-13-25)22-24-19-8-4-5-9-20(19)27-22/h1-9,15,17H,10-14H2/p+1

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Potential Energy
Epot(MMFF94)=54.6232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.571 g/mol  logS: -5.71339  SlogP: 4.6487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640655  Sterimol/B1: 2.40629  Sterimol/B2: 3.30564  Sterimol/B3: 4.61187
  Sterimol/B4: 8.44057  Sterimol/L: 19.0923 
 
 Surface and Volume Properties
  Accessible surface: 670.628  Positive charged surface: 396.558  Negative charged surface: 274.07  Volume: 379.125
  Hydrophobic surface: 617.289  Hydrophilic surface: 53.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules


MMs01680114
ENAMINE-ZINC06589084