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PUBCHEM-ZINC06168467

 MMsINC code: MMs03576956
Type: Neutral
Formula: C18H28N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C(NC(=O)N)C(CC)C)c1ccc(cc1)C
InChI:   InChI=1/C18H28N4O4S/c1-4-14(3)16(20-18(19)24)17(23)21-9-11-22(12-10-21)27(25,26)15-7-5-13(2)6-8-15/h5-8,14,16H,4,9-12H2,1-3H3,(H3,19,20,24)/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.512 g/mol  logS: -3.35353  SlogP: 0.91092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960017  Sterimol/B1: 2.56668  Sterimol/B2: 3.76643  Sterimol/B3: 4.35505
  Sterimol/B4: 7.34627  Sterimol/L: 17.37 
 
 Surface and Volume Properties
  Accessible surface: 634.157  Positive charged surface: 407.872  Negative charged surface: 226.285  Volume: 368.125
  Hydrophobic surface: 416.368  Hydrophilic surface: 217.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.