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CHEMDIV-ZINC04193467

 MMsINC code: MMs00932124
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   S1C2C(N=C1N(CC(=O)Nc1ccc(cc1)C)c1ccccc1)CS(=O)(=O)C2
InChI:   InChI=1/C20H21N3O3S2/c1-14-7-9-15(10-8-14)21-19(24)11-23(16-5-3-2-4-6-16)20-22-17-12-28(25,26)13-18(17)27-20/h2-10,17-18H,11-13H2,1H3,(H,21,24)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -5.50279  SlogP: 2.70852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111669  Sterimol/B1: 3.25037  Sterimol/B2: 4.13596  Sterimol/B3: 5.1144
  Sterimol/B4: 8.82974  Sterimol/L: 17.6486 
 
 Surface and Volume Properties
  Accessible surface: 675.402  Positive charged surface: 376.73  Negative charged surface: 298.673  Volume: 372.5
  Hydrophobic surface: 526.954  Hydrophilic surface: 148.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.