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CHEMBRIDGE-ZINC05027772

 MMsINC code: MMs00828775
Type: Neutral
Formula: C20H20N4O4S
SMILES:   S=C1NC(C(C(=O)Nc2cc(C)c(cc2)C)=C(N1)C)c1cc([N+](=O)[O-])c(O)
cc1
InChI:   InChI=1/C20H20N4O4S/c1-10-4-6-14(8-11(10)2)22-19(26)17-12(3)21-20(29)23-18(17)13-5-7-16(25)15(9-13)24(27)28/h4-9,18,25H,1-3H3,(H,22,26)(H2,21,23,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.47 g/mol  logS: -6.69858  SlogP: 3.44424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151935  Sterimol/B1: 3.20424  Sterimol/B2: 5.08071  Sterimol/B3: 6.40069
  Sterimol/B4: 6.47093  Sterimol/L: 15.9947 
 
 Surface and Volume Properties
  Accessible surface: 652.909  Positive charged surface: 320.107  Negative charged surface: 332.802  Volume: 367.375
  Hydrophobic surface: 394.661  Hydrophilic surface: 258.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.