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CHEMDIV-ZINC07005362

 MMsINC code: MMs01070772
Type: Neutral
Formula: C20H29N3O3S
SMILES:   S(=O)(=O)(N1CCC(N(C(C)C)C)CC1)c1cc(ccc1C)-c1onc(c1)C
InChI:   InChI=1/C20H29N3O3S/c1-14(2)22(5)18-8-10-23(11-9-18)27(24,25)20-13-17(7-6-15(20)3)19-12-16(4)21-26-19/h6-7,12-14,18H,8-11H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.536 g/mol  logS: -3.91852  SlogP: 3.45174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126256  Sterimol/B1: 2.57855  Sterimol/B2: 3.77745  Sterimol/B3: 6.49087
  Sterimol/B4: 6.77415  Sterimol/L: 18.1992 
 
 Surface and Volume Properties
  Accessible surface: 627.711  Positive charged surface: 399.238  Negative charged surface: 228.473  Volume: 374.75
  Hydrophobic surface: 508.044  Hydrophilic surface: 119.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01070773
CHEMDIV-ZINC07005362