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PUBCHEM-ZINC06453505

 MMsINC code: MMs03741960
Type: Neutral
Formula: C16H19N3O4S
SMILES:   s1cccc1C(=O)NC1C2N(CC1)C(=O)C1N(CC(OC)C1)C2=O
InChI:   InChI=1/C16H19N3O4S/c1-23-9-7-11-15(21)18-5-4-10(13(18)16(22)19(11)8-9)17-14(20)12-3-2-6-24-12/h2-3,6,9-11,13H,4-5,7-8H2,1H3,(H,17,20)/t9-,10-,11-,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.411 g/mol  logS: -2.46354  SlogP: 0.0769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943004  Sterimol/B1: 3.05867  Sterimol/B2: 3.6414  Sterimol/B3: 4.40965
  Sterimol/B4: 7.87518  Sterimol/L: 15.6176 
 
 Surface and Volume Properties
  Accessible surface: 567.546  Positive charged surface: 370.494  Negative charged surface: 197.052  Volume: 307.875
  Hydrophobic surface: 464.258  Hydrophilic surface: 103.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.