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ANALYTICONDISCOVERY-ZINC05415334

 MMsINC code: MMs00037237
Type: Neutral
Formula: C21H33N3O4S
SMILES:   S(=O)(=O)(N1CC(CC)C(CC1)CC(=O)NCCN1CCOCC1)c1ccccc1
InChI:   InChI=1/C21H33N3O4S/c1-2-18-17-24(29(26,27)20-6-4-3-5-7-20)10-8-19(18)16-21(25)22-9-11-23-12-14-28-15-13-23/h3-7,18-19H,2,8-17H2,1H3,(H,22,25)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.578 g/mol  logS: -2.888  SlogP: 1.5619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879691  Sterimol/B1: 2.29217  Sterimol/B2: 2.9706  Sterimol/B3: 6.7072
  Sterimol/B4: 7.10956  Sterimol/L: 18.8487 
 
 Surface and Volume Properties
  Accessible surface: 676.168  Positive charged surface: 502.635  Negative charged surface: 173.533  Volume: 405.125
  Hydrophobic surface: 548.509  Hydrophilic surface: 127.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00037238
ANALYTICONDISCOVERY-ZINC05415334