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CHEMBRIDGE-ZINC04739787

 MMsINC code: MMs00781618
Type: Neutral
Formula: C15H11BrN3S+
SMILES:   Brc1sc(cc1)\C=C(/C#N)\c1[nH+]c2cc(ccc2[nH]1)C
InChI:   InChI=1/C15H10BrN3S/c1-9-2-4-12-13(6-9)19-15(18-12)10(8-17)7-11-3-5-14(16)20-11/h2-7H,1H3,(H,18,19)/p+1/b10-7-

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Potential Energy
Epot(MMFF94)=29.5987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.244 g/mol  logS: -5.92849  SlogP: 4.1786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724889  Sterimol/B1: 2.71965  Sterimol/B2: 4.3485  Sterimol/B3: 4.91217
  Sterimol/B4: 8.11224  Sterimol/L: 12.3864 
 
 Surface and Volume Properties
  Accessible surface: 532.366  Positive charged surface: 241.113  Negative charged surface: 291.253  Volume: 282.625
  Hydrophobic surface: 416.238  Hydrophilic surface: 116.128
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00781619
CHEMBRIDGE-ZINC04739787