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CHEMDIV-ZINC02959416

MMsINC code: MMs00898514

Type: Neutral
Formula: C20H21N3O4S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)Nc1ccc(OCC)cc1)CS(=O)(=O)C2
InChI:   InChI=1/C20H21N3O4S2/c1-2-27-16-9-7-14(8-10-16)21-19(24)13-3-5-15(6-4-13)22-20-23-17-11-29(25,26)12-18(17)28-20/h3-10,17-18H,2,11-12H2,1H3,(H,21,24)(H,22,23)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.537 g/mol  logS: -5.48601  SlogP: 3.0179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311841  Sterimol/B1: 3.02318  Sterimol/B2: 3.32477  Sterimol/B3: 4.3642
  Sterimol/B4: 5.85217  Sterimol/L: 23.0622 
 
 Surface and Volume Properties
  Accessible surface: 699.607  Positive charged surface: 405.321  Negative charged surface: 294.286  Volume: 376.125
  Hydrophobic surface: 487.305  Hydrophilic surface: 212.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.