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AURORAFEINCHEMIE-ZINC05267853

 MMsINC code: MMs00473332
Type: Neutral
Formula: C18H27N3O3S
SMILES:   S(CCC(NC(=O)Nc1ccc(N2CCC(CC2)C)cc1)C(O)=O)C
InChI:   InChI=1/C18H27N3O3S/c1-13-7-10-21(11-8-13)15-5-3-14(4-6-15)19-18(24)20-16(17(22)23)9-12-25-2/h3-6,13,16H,7-12H2,1-2H3,(H,22,23)(H2,19,20,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.498 g/mol  logS: -3.81446  SlogP: 3.2507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238426  Sterimol/B1: 2.65539  Sterimol/B2: 3.59211  Sterimol/B3: 4.8731
  Sterimol/B4: 6.06449  Sterimol/L: 20.344 
 
 Surface and Volume Properties
  Accessible surface: 662.752  Positive charged surface: 447.582  Negative charged surface: 215.17  Volume: 354.875
  Hydrophobic surface: 451.633  Hydrophilic surface: 211.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00473333
AURORAFEINCHEMIE-ZINC05267853