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ENAMINE-ZINC06559322

 MMsINC code: MMs01673912
Type: Neutral
Formula: C21H29N3O2S2
SMILES:   s1cccc1C1N(CCc2c1cc(OC)c(OC)c2)C(=S)NCCCN(C)C
InChI:   InChI=1/C21H29N3O2S2/c1-23(2)10-6-9-22-21(27)24-11-8-15-13-17(25-3)18(26-4)14-16(15)20(24)19-7-5-12-28-19/h5,7,12-14,20H,6,8-11H2,1-4H3,(H,22,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.614 g/mol  logS: -4.67868  SlogP: 3.63447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155591  Sterimol/B1: 3.81991  Sterimol/B2: 4.12945  Sterimol/B3: 6.79572
  Sterimol/B4: 7.09226  Sterimol/L: 18.7873 
 
 Surface and Volume Properties
  Accessible surface: 713.603  Positive charged surface: 532.55  Negative charged surface: 181.052  Volume: 405.625
  Hydrophobic surface: 632.981  Hydrophilic surface: 80.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01673913
ENAMINE-ZINC06559322