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ASINEX-ZINC04783573

 MMsINC code: MMs00370597
Type: Neutral
Formula: C17H25N3O2S
SMILES:   S(C)c1cc(NC(=O)CCCCCC2NC(=O)NC2C)ccc1
InChI:   InChI=1/C17H25N3O2S/c1-12-15(20-17(22)18-12)9-4-3-5-10-16(21)19-13-7-6-8-14(11-13)23-2/h6-8,11-12,15H,3-5,9-10H2,1-2H3,(H,19,21)(H2,18,20,22)/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.472 g/mol  logS: -4.10066  SlogP: 3.3674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261115  Sterimol/B1: 2.11486  Sterimol/B2: 2.79155  Sterimol/B3: 4.88728
  Sterimol/B4: 5.33037  Sterimol/L: 21.6962 
 
 Surface and Volume Properties
  Accessible surface: 641.707  Positive charged surface: 423.164  Negative charged surface: 218.543  Volume: 332.625
  Hydrophobic surface: 430.457  Hydrophilic surface: 211.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.