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ENAMINE-ZINC03293218

 MMsINC code: MMs01354412
Type: Neutral
Formula: C19H25N3O2S
SMILES:   s1ccc(C)c1C(=O)Nc1ccc(cc1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C19H25N3O2S/c1-4-22(5-2)12-11-20-18(23)15-6-8-16(9-7-15)21-19(24)17-14(3)10-13-25-17/h6-10,13H,4-5,11-12H2,1-3H3,(H,20,23)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -4.02045  SlogP: 3.38042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171808  Sterimol/B1: 2.30852  Sterimol/B2: 2.45431  Sterimol/B3: 4.13207
  Sterimol/B4: 6.27382  Sterimol/L: 21.1267 
 
 Surface and Volume Properties
  Accessible surface: 670.669  Positive charged surface: 408.821  Negative charged surface: 261.847  Volume: 355.375
  Hydrophobic surface: 549.869  Hydrophilic surface: 120.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01354413
ENAMINE-ZINC03293218