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CHEMBLOCK-ZINC04402006

 MMsINC code: MMs00550087
Type: Neutral
Formula: C19H30N4O5S
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NN)C
InChI:   InChI=1/C19H30N4O5S/c1-19(2,3)28-18(27)22-14(9-10-29-4)16(25)21-15(17(26)23-20)11-12-5-7-13(24)8-6-12/h5-8,14-15,24H,9-11,20H2,1-4H3,(H,21,25)(H,22,27)(H,23,26)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.538 g/mol  logS: -3.91369  SlogP: 1.05577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183132  Sterimol/B1: 3.92346  Sterimol/B2: 4.45638  Sterimol/B3: 6.53956
  Sterimol/B4: 8.49703  Sterimol/L: 15.3368 
 
 Surface and Volume Properties
  Accessible surface: 729.849  Positive charged surface: 459.413  Negative charged surface: 270.436  Volume: 399.375
  Hydrophobic surface: 409.849  Hydrophilic surface: 320
 
 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.