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PUBCHEM-ZINC06614479

 MMsINC code: MMs03819607
Type: Neutral
Formula: C17H24BrN3O2S
SMILES:   Brc1cc(SCC(NC(=O)C)C(=O)NCCN2CCCC2)ccc1
InChI:   InChI=1/C17H24BrN3O2S/c1-13(22)20-16(12-24-15-6-4-5-14(18)11-15)17(23)19-7-10-21-8-2-3-9-21/h4-6,11,16H,2-3,7-10,12H2,1H3,(H,19,23)(H,20,22)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=73.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.368 g/mol  logS: -4.29944  SlogP: 2.2579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048877  Sterimol/B1: 2.27834  Sterimol/B2: 3.91055  Sterimol/B3: 4.31234
  Sterimol/B4: 10.3534  Sterimol/L: 17.9467 
 
 Surface and Volume Properties
  Accessible surface: 676.417  Positive charged surface: 411.792  Negative charged surface: 264.625  Volume: 358.375
  Hydrophobic surface: 572.544  Hydrophilic surface: 103.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03819608
PUBCHEM-ZINC06614479