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ENAMINE-ZINC00377899

 MMsINC code: MMs01229282
Type: Neutral
Formula: C14H17N3O2S
SMILES:   s1cccc1\C=C(\C(=O)NCCN1CCOCC1)/C#N
InChI:   InChI=1/C14H17N3O2S/c15-11-12(10-13-2-1-9-20-13)14(18)16-3-4-17-5-7-19-8-6-17/h1-2,9-10H,3-8H2,(H,16,18)/b12-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -2.41983  SlogP: 1.10348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021235  Sterimol/B1: 3.02576  Sterimol/B2: 3.21523  Sterimol/B3: 3.38115
  Sterimol/B4: 4.61348  Sterimol/L: 17.9793 
 
 Surface and Volume Properties
  Accessible surface: 535.956  Positive charged surface: 351.016  Negative charged surface: 184.94  Volume: 273.875
  Hydrophobic surface: 424.528  Hydrophilic surface: 111.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01229283
ENAMINE-ZINC00377899