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ENAMINE-ZINC06881329

 MMsINC code: MMs01709556
Type: Neutral
Formula: C19H29N3O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)NC(CCC)C)c1cc2OCCOc2cc1
InChI:   InChI=1/C19H29N3O5S/c1-3-4-15(2)20-19(23)14-21-7-9-22(10-8-21)28(24,25)16-5-6-17-18(13-16)27-12-11-26-17/h5-6,13,15H,3-4,7-12,14H2,1-2H3,(H,20,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.523 g/mol  logS: -3.13875  SlogP: 1.0689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991642  Sterimol/B1: 2.78151  Sterimol/B2: 4.15938  Sterimol/B3: 5.96393
  Sterimol/B4: 6.76762  Sterimol/L: 19.142 
 
 Surface and Volume Properties
  Accessible surface: 682.199  Positive charged surface: 503.673  Negative charged surface: 178.527  Volume: 382.5
  Hydrophobic surface: 525.133  Hydrophilic surface: 157.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01709557
ENAMINE-ZINC06881329