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NCID-ZINC05351296

 MMsINC code: MMs02453970
Type: Neutral
Formula: C21H34N4O6S2
SMILES:   S1CC(N(C=O)C1(C)C)C(=O)NC(CCCCNC(=O)C1N(C=O)C(SC1)(C)C)C(OC)
=O
InChI:   InChI=1/C21H34N4O6S2/c1-20(2)24(12-26)15(10-32-20)17(28)22-9-7-6-8-14(19(30)31-5)23-18(29)16-11-33-21(3,4)25(16)13-27/h12-16H,6-11H2,1-5H3,(H,22,28)(H,23,29)/t14-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.657 g/mol  logS: -4.57708  SlogP: 0.5505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326572  Sterimol/B1: 2.80113  Sterimol/B2: 4.05761  Sterimol/B3: 4.46893
  Sterimol/B4: 9.83374  Sterimol/L: 20.9994 
 
 Surface and Volume Properties
  Accessible surface: 805.416  Positive charged surface: 562.669  Negative charged surface: 242.747  Volume: 461.625
  Hydrophobic surface: 506.848  Hydrophilic surface: 298.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.