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CHEMDIV-ZINC04906504

 MMsINC code: MMs00963158
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)CC(=O)Nc1ccc(cc1)C)CS(=O)(=O)C2
InChI:   InChI=1/C20H21N3O3S2/c1-13-2-6-15(7-3-13)21-19(24)10-14-4-8-16(9-5-14)22-20-23-17-11-28(25,26)12-18(17)27-20/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)/t17-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -5.64381  SlogP: 2.85649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422472  Sterimol/B1: 2.32251  Sterimol/B2: 3.98472  Sterimol/B3: 4.23384
  Sterimol/B4: 6.67043  Sterimol/L: 21.7731 
 
 Surface and Volume Properties
  Accessible surface: 680.483  Positive charged surface: 393.61  Negative charged surface: 286.873  Volume: 368.5
  Hydrophobic surface: 493.628  Hydrophilic surface: 186.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.