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CHEMDIV-ZINC05050531

 MMsINC code: MMs00983366
Type: Neutral
Formula: C21H26N2O2S
SMILES:   s1c-2c(cc1C(=O)NCCCN1CCC(CC1)C)COc1c-2cccc1
InChI:   InChI=1/C21H26N2O2S/c1-15-7-11-23(12-8-15)10-4-9-22-21(24)19-13-16-14-25-18-6-3-2-5-17(18)20(16)26-19/h2-3,5-6,13,15H,4,7-12,14H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.517 g/mol  logS: -5.27467  SlogP: 4.4257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153739  Sterimol/B1: 3.22404  Sterimol/B2: 3.22556  Sterimol/B3: 3.55732
  Sterimol/B4: 7.19863  Sterimol/L: 21.0721 
 
 Surface and Volume Properties
  Accessible surface: 671.09  Positive charged surface: 459.619  Negative charged surface: 211.471  Volume: 363.5
  Hydrophobic surface: 575.85  Hydrophilic surface: 95.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00983367
CHEMDIV-ZINC05050531