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CHEMDIV-ZINC02958876

 MMsINC code: MMs00898372
Type: Neutral
Formula: C20H21N3O4S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCc1ccccc1OC)CS(=O)(=O)C2
InChI:   InChI=1/C20H21N3O4S2/c1-27-17-5-3-2-4-14(17)10-21-19(24)13-6-8-15(9-7-13)22-20-23-16-11-29(25,26)12-18(16)28-20/h2-9,16,18H,10-12H2,1H3,(H,21,24)(H,22,23)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.537 g/mol  logS: -5.10284  SlogP: 2.5719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569603  Sterimol/B1: 2.11354  Sterimol/B2: 3.7678  Sterimol/B3: 4.39476
  Sterimol/B4: 7.11618  Sterimol/L: 20.5114 
 
 Surface and Volume Properties
  Accessible surface: 693.41  Positive charged surface: 416.669  Negative charged surface: 276.74  Volume: 377.25
  Hydrophobic surface: 498.906  Hydrophilic surface: 194.504
 
 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.