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IBS-ZINC04837366

 MMsINC code: MMs01900411
Type: Neutral
Formula: C18H20N4O4S
SMILES:   S=C1NC(=O)/C(=C\NNC(=O)c2ccccc2O)/C(=O)N1C1CCCCC1
InChI:   InChI=1/C18H20N4O4S/c23-14-9-5-4-8-12(14)16(25)21-19-10-13-15(24)20-18(27)22(17(13)26)11-6-2-1-3-7-11/h4-5,8-11,19,23H,1-3,6-7H2,(H,21,25)(H,20,24,27)/b13-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.448 g/mol  logS: -4.70419  SlogP: 1.0865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270517  Sterimol/B1: 2.56129  Sterimol/B2: 3.58745  Sterimol/B3: 3.67194
  Sterimol/B4: 7.96453  Sterimol/L: 18.7498 
 
 Surface and Volume Properties
  Accessible surface: 625.598  Positive charged surface: 365.171  Negative charged surface: 260.427  Volume: 343.875
  Hydrophobic surface: 387.085  Hydrophilic surface: 238.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.