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CHEMBRIDGE-ZINC04758677

 MMsINC code: MMs00786027
Type: Neutral
Formula: C14H10BrN3O3S
SMILES:   Brc1cc(cnc1)C(=O)NC(=S)Nc1ccccc1C(O)=O
InChI:   InChI=1/C14H10BrN3O3S/c15-9-5-8(6-16-7-9)12(19)18-14(22)17-11-4-2-1-3-10(11)13(20)21/h1-7H,(H,20,21)(H2,17,18,19,22)

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Potential Energy
Epot(MMFF94)=128.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.222 g/mol  logS: -4.62001  SlogP: 2.6691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184422  Sterimol/B1: 2.6027  Sterimol/B2: 3.13171  Sterimol/B3: 3.35951
  Sterimol/B4: 6.34867  Sterimol/L: 17.1452 
 
 Surface and Volume Properties
  Accessible surface: 541.82  Positive charged surface: 262.614  Negative charged surface: 279.206  Volume: 285.375
  Hydrophobic surface: 342.771  Hydrophilic surface: 199.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs00786028
CHEMBRIDGE-ZINC04758677