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IFLAB-ZINC04569340

 MMsINC code: MMs02059715
Type: Neutral
Formula: C17H25N3O4S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C17H25N3O4S/c1-12(2)19-17(22)16(21)18-11-14-5-4-10-20(14)25(23,24)15-8-6-13(3)7-9-15/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,18,21)(H,19,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.47 g/mol  logS: -3.3243  SlogP: 0.78892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674503  Sterimol/B1: 2.13692  Sterimol/B2: 2.45098  Sterimol/B3: 5.46633
  Sterimol/B4: 10.6615  Sterimol/L: 15.8845 
 
 Surface and Volume Properties
  Accessible surface: 631.83  Positive charged surface: 405.602  Negative charged surface: 226.228  Volume: 343.375
  Hydrophobic surface: 451.057  Hydrophilic surface: 180.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.