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ASINEX-ZINC04498301

 MMsINC code: MMs00343475
Type: Neutral
Formula: C18H29N3O3S
SMILES:   S(=O)(=O)(NCCC)c1ccc(cc1)CCC(=O)N1CCN(CC1)CC
InChI:   InChI=1/C18H29N3O3S/c1-3-11-19-25(23,24)17-8-5-16(6-9-17)7-10-18(22)21-14-12-20(4-2)13-15-21/h5-6,8-9,19H,3-4,7,10-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.514 g/mol  logS: -2.10931  SlogP: 1.47157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322033  Sterimol/B1: 3.03765  Sterimol/B2: 3.04553  Sterimol/B3: 4.11416
  Sterimol/B4: 6.56957  Sterimol/L: 21.0275 
 
 Surface and Volume Properties
  Accessible surface: 669.112  Positive charged surface: 473.776  Negative charged surface: 195.336  Volume: 358.625
  Hydrophobic surface: 507.321  Hydrophilic surface: 161.791
 
 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


MMs00343476
ASINEX-ZINC04498301