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AURORAFEINCHEMIE-ZINC04089958

 MMsINC code: MMs00468471
Type: Neutral
Formula: C18H31N3O4S
SMILES:   S(CCC(N)C(=O)NCC1CCC(CC1)C(=O)N1CCCC1C(O)=O)C
InChI:   InChI=1/C18H31N3O4S/c1-26-10-8-14(19)16(22)20-11-12-4-6-13(7-5-12)17(23)21-9-2-3-15(21)18(24)25/h12-15H,2-11,19H2,1H3,(H,20,22)(H,24,25)/t12-,13-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.529 g/mol  logS: -2.05165  SlogP: 1.065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371917  Sterimol/B1: 2.49448  Sterimol/B2: 2.9565  Sterimol/B3: 3.92928
  Sterimol/B4: 8.95706  Sterimol/L: 19.9966 
 
 Surface and Volume Properties
  Accessible surface: 684.99  Positive charged surface: 479.737  Negative charged surface: 205.253  Volume: 371.625
  Hydrophobic surface: 453.763  Hydrophilic surface: 231.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00468472
AURORAFEINCHEMIE-ZINC04089958