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AURORAFEINCHEMIE-ZINC05160495

 MMsINC code: MMs00472515
Type: Neutral
Formula: C14H15BrN4O2S
SMILES:   Brc1ccc(NC(=O)CSc2oc(nn2)C2NCCC2)cc1
InChI:   InChI=1/C14H15BrN4O2S/c15-9-3-5-10(6-4-9)17-12(20)8-22-14-19-18-13(21-14)11-2-1-7-16-11/h3-6,11,16H,1-2,7-8H2,(H,17,20)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=63.8595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.27 g/mol  logS: -5.50091  SlogP: 3.0829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188796  Sterimol/B1: 2.86866  Sterimol/B2: 3.18298  Sterimol/B3: 3.2857
  Sterimol/B4: 4.85029  Sterimol/L: 20.9291 
 
 Surface and Volume Properties
  Accessible surface: 601.64  Positive charged surface: 321.634  Negative charged surface: 280.006  Volume: 305
  Hydrophobic surface: 424.761  Hydrophilic surface: 176.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00472516
AURORAFEINCHEMIE-ZINC05160495