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NANOSIN-ZINC01513928

 MMsINC code: MMs02197971
Type: Neutral
Formula: C22H20N4O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)-c1oc(cc1)\C=N\C=1C(=O)N(N(C)C=1C)c1cc
ccc1
InChI:   InChI=1/C22H20N4O4S/c1-15-21(22(27)26(25(15)2)17-6-4-3-5-7-17)24-14-18-10-13-20(30-18)16-8-11-19(12-9-16)31(23,28)29/h3-14H,1-2H3,(H2,23,28,29)/b24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.492 g/mol  logS: -6.31555  SlogP: 3.138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158402  Sterimol/B1: 2.16557  Sterimol/B2: 3.01274  Sterimol/B3: 3.2402
  Sterimol/B4: 8.15465  Sterimol/L: 22.0789 
 
 Surface and Volume Properties
  Accessible surface: 716.899  Positive charged surface: 409.336  Negative charged surface: 307.563  Volume: 392.5
  Hydrophobic surface: 530.056  Hydrophilic surface: 186.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02197972
NANOSIN-ZINC01513928