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COMGENEX-ZINC06777430

 MMsINC code: MMs01209787
Type: Neutral
Formula: C17H25N3O4S
SMILES:   S1CC(=O)N(CC(=O)NCCN(C)C)C1c1cc(OC)ccc1OC
InChI:   InChI=1/C17H25N3O4S/c1-19(2)8-7-18-15(21)10-20-16(22)11-25-17(20)13-9-12(23-3)5-6-14(13)24-4/h5-6,9,17H,7-8,10-11H2,1-4H3,(H,18,21)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.47 g/mol  logS: -2.61769  SlogP: 1.0511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275963  Sterimol/B1: 4.43743  Sterimol/B2: 4.78641  Sterimol/B3: 6.35211
  Sterimol/B4: 6.88193  Sterimol/L: 14.4957 
 
 Surface and Volume Properties
  Accessible surface: 621.729  Positive charged surface: 504.03  Negative charged surface: 117.698  Volume: 350.5
  Hydrophobic surface: 497.157  Hydrophilic surface: 124.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01209788
COMGENEX-ZINC06777430