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IBS-ZINC01791386

 MMsINC code: MMs01775124
Type: Neutral
Formula: C18H21N5O5S
SMILES:   S(CC(=O)N)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccccc1C
InChI:   InChI=1/C18H21N5O5S/c1-10-5-3-4-6-12(10)28-8-11(24)7-23-14-15(20-18(23)29-9-13(19)25)22(2)17(27)21-16(14)26/h3-6,11,24H,7-9H2,1-2H3,(H2,19,25)(H,21,26,27)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.462 g/mol  logS: -4.49867  SlogP: 0.77482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821685  Sterimol/B1: 2.1125  Sterimol/B2: 6.39535  Sterimol/B3: 6.61004
  Sterimol/B4: 7.27943  Sterimol/L: 17.3214 
 
 Surface and Volume Properties
  Accessible surface: 677.408  Positive charged surface: 450.666  Negative charged surface: 226.743  Volume: 366.375
  Hydrophobic surface: 390.119  Hydrophilic surface: 287.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.