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PUBCHEM-ZINC06614479

 MMsINC code: MMs03819608
Type: Ionized
Formula: C17H25BrN3O2S+
SMILES:   Brc1cc(SCC(NC(=O)C)C(=O)NCC[NH+]2CCCC2)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)/p+1/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=53.0785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.376 g/mol  logS: -4.27505  SlogP: 0.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120948  Sterimol/B1: 2.30649  Sterimol/B2: 4.41378  Sterimol/B3: 4.94616
  Sterimol/B4: 10.7185  Sterimol/L: 15.1611 
 
 Surface and Volume Properties
  Accessible surface: 683.176  Positive charged surface: 421.563  Negative charged surface: 261.613  Volume: 366.375
  Hydrophobic surface: 547.027  Hydrophilic surface: 136.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs03819607
PUBCHEM-ZINC06614479