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PUBCHEM-ZINC05162113

 MMsINC code: MMs03217579
Type: Neutral
Formula: C14H15BrN2O4S
SMILES:   BrCC(=O)NCCNc1c2c(ccc1)c(S(O)(=O)=O)ccc2
InChI:   InChI=1/C14H15BrN2O4S/c15-9-14(18)17-8-7-16-12-5-1-4-11-10(12)3-2-6-13(11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)

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Potential Energy
Epot(MMFF94)=78.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.254 g/mol  logS: -4.37539  SlogP: 1.4438  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0121481  Sterimol/B1: 2.5653  Sterimol/B2: 2.58364  Sterimol/B3: 3.20306
  Sterimol/B4: 7.40797  Sterimol/L: 19.4544 
 
 Surface and Volume Properties
  Accessible surface: 569.424  Positive charged surface: 263.514  Negative charged surface: 294.839  Volume: 295
  Hydrophobic surface: 309.226  Hydrophilic surface: 260.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs03217580
PUBCHEM-ZINC05162113