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CHEMDIV-ZINC07005648

 MMsINC code: MMs01070941
Type: Neutral
Formula: C20H29N3O4S
SMILES:   S(=O)(=O)(NCCN1CCC(CC1)C)c1cc(ccc1OC)-c1onc(C)c1C
InChI:   InChI=1/C20H29N3O4S/c1-14-7-10-23(11-8-14)12-9-21-28(24,25)19-13-17(5-6-18(19)26-4)20-15(2)16(3)22-27-20/h5-6,13-14,21H,7-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.535 g/mol  logS: -3.95589  SlogP: 2.97724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820194  Sterimol/B1: 2.75962  Sterimol/B2: 3.05115  Sterimol/B3: 5.93487
  Sterimol/B4: 7.7869  Sterimol/L: 19.7482 
 
 Surface and Volume Properties
  Accessible surface: 671.875  Positive charged surface: 451.148  Negative charged surface: 220.727  Volume: 384.25
  Hydrophobic surface: 537.773  Hydrophilic surface: 134.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01070942
CHEMDIV-ZINC07005648