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CHEMDIV-ZINC04678171

 MMsINC code: MMs00941668
Type: Neutral
Formula: C18H19BrN3S+
SMILES:   Brc1ccc(cc1)-c1n(C)c([nH+]c1)NCc1ccc(SC)cc1
InChI:   InChI=1/C18H18BrN3S/c1-22-17(14-5-7-15(19)8-6-14)12-21-18(22)20-11-13-3-9-16(23-2)10-4-13/h3-10,12H,11H2,1-2H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.341 g/mol  logS: -6.53179  SlogP: 5.2283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462407  Sterimol/B1: 2.40267  Sterimol/B2: 2.5463  Sterimol/B3: 4.65054
  Sterimol/B4: 5.48297  Sterimol/L: 21.5534 
 
 Surface and Volume Properties
  Accessible surface: 638.629  Positive charged surface: 361.792  Negative charged surface: 276.837  Volume: 343
  Hydrophobic surface: 515.81  Hydrophilic surface: 122.819
 
 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: 1
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Ions/Tautomers related molecules


MMs00941669
CHEMDIV-ZINC04678171