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NCID-ZINC06041185

 MMsINC code: MMs02519392
Type: Neutral
Formula: C18H33N3O3S3
SMILES:   S(CCC1NC(=O)CC(NC(=O)CC(NC(=O)C1)CCSC)CCSC)C
InChI:   InChI=1/C18H33N3O3S3/c1-25-7-4-13-10-16(22)20-15(6-9-27-3)12-18(24)21-14(5-8-26-2)11-17(23)19-13/h13-15H,4-12H2,1-3H3,(H,19,23)(H,20,22)(H,21,24)/t13-,14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.678 g/mol  logS: -3.4838  SlogP: 1.884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601815  Sterimol/B1: 2.14657  Sterimol/B2: 2.78654  Sterimol/B3: 3.33393
  Sterimol/B4: 14.481  Sterimol/L: 18.0348 
 
 Surface and Volume Properties
  Accessible surface: 728.654  Positive charged surface: 468.193  Negative charged surface: 260.461  Volume: 417.625
  Hydrophobic surface: 527.001  Hydrophilic surface: 201.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.