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PUBCHEM-ZINC00702095

 MMsINC code: MMs02731074
Type: Neutral
Formula: C24H31NO3S
SMILES:   S1c2c(cc(OC)cc2)C(Oc2c1cccc2)C1CCN(CC1)CCCC(O)C
InChI:   InChI=1/C24H31NO3S/c1-17(26)6-5-13-25-14-11-18(12-15-25)24-20-16-19(27-2)9-10-22(20)29-23-8-4-3-7-21(23)28-24/h3-4,7-10,16-18,24,26H,5-6,11-15H2,1-2H3/t17-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.582 g/mol  logS: -5.50811  SlogP: 5.2484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894329  Sterimol/B1: 3.53745  Sterimol/B2: 5.17104  Sterimol/B3: 7.14049
  Sterimol/B4: 7.16826  Sterimol/L: 17.9912 
 
 Surface and Volume Properties
  Accessible surface: 707.854  Positive charged surface: 504.043  Negative charged surface: 203.811  Volume: 412.5
  Hydrophobic surface: 601.623  Hydrophilic surface: 106.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02731075
PUBCHEM-ZINC00702095