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ASINEX-ZINC02502239

 MMsINC code: MMs00273899
Type: Neutral
Formula: C19H20N4O4S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(N2C(=O)C3C(CCCC3)C2=O)cc1
InChI:   InChI=1/C19H20N4O4S/c1-12-10-11-20-19(21-12)22-28(26,27)14-8-6-13(7-9-14)23-17(24)15-4-2-3-5-16(15)18(23)25/h6-11,15-16H,2-5H2,1H3,(H,20,21,22)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.459 g/mol  logS: -4.59274  SlogP: 2.26542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848204  Sterimol/B1: 2.47354  Sterimol/B2: 2.49544  Sterimol/B3: 5.69634
  Sterimol/B4: 8.36925  Sterimol/L: 17.222 
 
 Surface and Volume Properties
  Accessible surface: 624.741  Positive charged surface: 388.849  Negative charged surface: 235.892  Volume: 349
  Hydrophobic surface: 455.673  Hydrophilic surface: 169.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.