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OTAVA-ZINC05238599

 MMsINC code: MMs02591649
Type: Neutral
Formula: C15H14BrN2S+
SMILES:   Brc1ccc(cc1)Cn1c2c([nH+]c1SC)cccc2
InChI:   InChI=1/C15H13BrN2S/c1-19-15-17-13-4-2-3-5-14(13)18(15)10-11-6-8-12(16)9-7-11/h2-9H,10H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=23.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.261 g/mol  logS: -6.15563  SlogP: 4.2545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162478  Sterimol/B1: 2.14807  Sterimol/B2: 3.79634  Sterimol/B3: 4.53538
  Sterimol/B4: 6.98607  Sterimol/L: 14.2751 
 
 Surface and Volume Properties
  Accessible surface: 508.227  Positive charged surface: 248.101  Negative charged surface: 260.126  Volume: 285.125
  Hydrophobic surface: 427.611  Hydrophilic surface: 80.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02591650
OTAVA-ZINC05238599