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PUBCHEM-ZINC04096826

 MMsINC code: MMs03090135
Type: Neutral
Formula: C16H28N4O4S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)NCCCCC(N)C(O)=O
InChI:   InChI=1/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11+,12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.49 g/mol  logS: -1.8462  SlogP: 0.4106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275293  Sterimol/B1: 2.57489  Sterimol/B2: 2.96351  Sterimol/B3: 4.5932
  Sterimol/B4: 5.78245  Sterimol/L: 22.3195 
 
 Surface and Volume Properties
  Accessible surface: 677.439  Positive charged surface: 491.039  Negative charged surface: 186.4  Volume: 346.25
  Hydrophobic surface: 330.506  Hydrophilic surface: 346.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.