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AURORAFEINCHEMIE-ZINC04084454

 MMsINC code: MMs00467796
Type: Neutral
Formula: C16H29N3O4S
SMILES:   S(CCC(NC(=O)C1CCC(CC1)CNC(=O)C(N)C)C(O)=O)C
InChI:   InChI=1/C16H29N3O4S/c1-10(17)14(20)18-9-11-3-5-12(6-4-11)15(21)19-13(16(22)23)7-8-24-2/h10-13H,3-9,17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11-,12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.491 g/mol  logS: -1.93247  SlogP: 0.5787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803448  Sterimol/B1: 3.01109  Sterimol/B2: 4.67674  Sterimol/B3: 5.52317
  Sterimol/B4: 6.30953  Sterimol/L: 18.8989 
 
 Surface and Volume Properties
  Accessible surface: 660.242  Positive charged surface: 456.81  Negative charged surface: 203.433  Volume: 348.375
  Hydrophobic surface: 394.405  Hydrophilic surface: 265.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.