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ENAMINE-ZINC03203379

 MMsINC code: MMs01305072
Type: Neutral
Formula: C18H29N3O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C18H29N3O4S/c1-3-20(4-2)10-6-9-19-18(22)16-7-5-8-17(15-16)26(23,24)21-11-13-25-14-12-21/h5,7-8,15H,3-4,6,9-14H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.513 g/mol  logS: -2.49013  SlogP: 1.1692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331043  Sterimol/B1: 3.33074  Sterimol/B2: 3.42985  Sterimol/B3: 4.55591
  Sterimol/B4: 6.52712  Sterimol/L: 19.9457 
 
 Surface and Volume Properties
  Accessible surface: 681.412  Positive charged surface: 488.295  Negative charged surface: 193.116  Volume: 369.125
  Hydrophobic surface: 527.003  Hydrophilic surface: 154.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01305073
ENAMINE-ZINC03203379