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AURORAFEINCHEMIE-ZINC04082648

 MMsINC code: MMs00467361
Type: Neutral
Formula: C17H31N3O4S
SMILES:   S(CCC(N)C(=O)N1CCC(CC1)C(=O)NC(C(CC)C)C(O)=O)C
InChI:   InChI=1/C17H31N3O4S/c1-4-11(2)14(17(23)24)19-15(21)12-5-8-20(9-6-12)16(22)13(18)7-10-25-3/h11-14H,4-10,18H2,1-3H3,(H,19,21)(H,23,24)/t11-,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.518 g/mol  logS: -2.26537  SlogP: 0.9209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662706  Sterimol/B1: 2.04568  Sterimol/B2: 2.76317  Sterimol/B3: 4.97437
  Sterimol/B4: 8.80578  Sterimol/L: 17.4634 
 
 Surface and Volume Properties
  Accessible surface: 664.431  Positive charged surface: 441.401  Negative charged surface: 223.03  Volume: 363.5
  Hydrophobic surface: 395.334  Hydrophilic surface: 269.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.