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ENAMINE-ZINC03385547

 MMsINC code: MMs01410229
Type: Neutral
Formula: C17H18N4O2S
SMILES:   s1ccc(C#N)c1NC(=O)CN1CCN(CC1)c1ccc(O)cc1
InChI:   InChI=1/C17H18N4O2S/c18-11-13-5-10-24-17(13)19-16(23)12-20-6-8-21(9-7-20)14-1-3-15(22)4-2-14/h1-5,10,22H,6-9,12H2,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.423 g/mol  logS: -3.30944  SlogP: 2.08608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362061  Sterimol/B1: 2.36878  Sterimol/B2: 3.77727  Sterimol/B3: 4.31361
  Sterimol/B4: 5.43184  Sterimol/L: 19.0681 
 
 Surface and Volume Properties
  Accessible surface: 594.247  Positive charged surface: 372.243  Negative charged surface: 222.004  Volume: 315
  Hydrophobic surface: 421.839  Hydrophilic surface: 172.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01410230
ENAMINE-ZINC03385547