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ENAMINE-ZINC06085943

 MMsINC code: MMs01654930
Type: Ionized
Formula: C18H25N4O2S+
SMILES:   s1cccc1C([NH+](C)C)CNC(=O)C(NC(=O)N)Cc1ccccc1
InChI:   InChI=1/C18H24N4O2S/c1-22(2)15(16-9-6-10-25-16)12-20-17(23)14(21-18(19)24)11-13-7-4-3-5-8-13/h3-10,14-15H,11-12H2,1-2H3,(H,20,23)(H3,19,21,24)/p+1/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.49 g/mol  logS: -3.16033  SlogP: 0.42497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814265  Sterimol/B1: 2.25942  Sterimol/B2: 3.92255  Sterimol/B3: 4.08941
  Sterimol/B4: 8.24262  Sterimol/L: 18.0725 
 
 Surface and Volume Properties
  Accessible surface: 634.75  Positive charged surface: 426.624  Negative charged surface: 208.126  Volume: 357.75
  Hydrophobic surface: 473.714  Hydrophilic surface: 161.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01654929
ENAMINE-ZINC06085943