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SIAL-ZINC04507586

 MMsINC code: MMs03916206
Type: Neutral
Formula: C14H26N4O6S
SMILES:   SCC(NC(=O)C(NC(=O)C(N)C(C)C)C(O)C)C(=O)NCC(O)=O
InChI:   InChI=1/C14H26N4O6S/c1-6(2)10(15)13(23)18-11(7(3)19)14(24)17-8(5-25)12(22)16-4-9(20)21/h6-8,10-11,19,25H,4-5,15H2,1-3H3,(H,16,22)(H,17,24)(H,18,23)(H,20,21)/t7-,8+,10+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.45 g/mol  logS: -1.63933  SlogP: -2.5493  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0695103  Sterimol/B1: 2.87928  Sterimol/B2: 3.7595  Sterimol/B3: 5.14565
  Sterimol/B4: 5.61789  Sterimol/L: 19.367 
 
 Surface and Volume Properties
  Accessible surface: 616.79  Positive charged surface: 416.449  Negative charged surface: 200.341  Volume: 337.25
  Hydrophobic surface: 258.15  Hydrophilic surface: 358.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.