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ASINEX-ZINC00762967

 MMsINC code: MMs00157630
Type: Neutral
Formula: C18H29N3O3S
SMILES:   S(=O)(=O)(N(CCC)CCC)c1ccc(cc1)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C18H29N3O3S/c1-4-10-21(11-5-2)25(23,24)17-8-6-16(7-9-17)18(22)20-14-12-19(3)13-15-20/h6-9H,4-5,10-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.514 g/mol  logS: -2.44327  SlogP: 1.8849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178495  Sterimol/B1: 2.10263  Sterimol/B2: 2.46591  Sterimol/B3: 7.33633
  Sterimol/B4: 7.41505  Sterimol/L: 15.8954 
 
 Surface and Volume Properties
  Accessible surface: 635.708  Positive charged surface: 462.04  Negative charged surface: 173.668  Volume: 360.5
  Hydrophobic surface: 503.166  Hydrophilic surface: 132.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00157631
ASINEX-ZINC00762967