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NCID-ZINC05158828

 MMsINC code: MMs02444733
Type: Neutral
Formula: C19H23NO2S2
SMILES:   S1CCSC12C1Oc3c4C15C(C(NCC5)Cc4ccc3OC)CC2
InChI:   InChI=1/C19H23NO2S2/c1-21-14-3-2-11-10-13-12-4-5-19(23-8-9-24-19)17-18(12,6-7-20-13)15(11)16(14)22-17/h2-3,12-13,17,20H,4-10H2,1H3/t12-,13-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.53 g/mol  logS: -4.53732  SlogP: 3.19827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230679  Sterimol/B1: 3.33406  Sterimol/B2: 4.61092  Sterimol/B3: 5.84349
  Sterimol/B4: 6.33426  Sterimol/L: 12.2176 
 
 Surface and Volume Properties
  Accessible surface: 526.009  Positive charged surface: 399.388  Negative charged surface: 126.622  Volume: 321.375
  Hydrophobic surface: 437.247  Hydrophilic surface: 88.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02444734
NCID-ZINC05158828