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IBS-ZINC04085103

 MMsINC code: MMs01879438
Type: Neutral
Formula: C16H29N3O4S
SMILES:   S(CCC(N)C(=O)NCC1CCC(CC1)C(=O)NC(C(O)=O)C)C
InChI:   InChI=1/C16H29N3O4S/c1-10(16(22)23)19-14(20)12-5-3-11(4-6-12)9-18-15(21)13(17)7-8-24-2/h10-13H,3-9,17H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)/t10-,11-,12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9873 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: 0.0389215  Sterimol/B1: 2.21913  Sterimol/B2: 4.48109  Sterimol/B3: 5.10645
  Sterimol/B4: 7.19419  Sterimol/L: 19.0162 
 
 Surface and Volume Properties
  Accessible surface: 666.624  Positive charged surface: 456.465  Negative charged surface: 210.159  Volume: 345.625
  Hydrophobic surface: 394.358  Hydrophilic surface: 272.266
 
 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.