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CHEMBLOCK-ZINC02188509

 MMsINC code: MMs00529974
Type: Neutral
Formula: C20H21N3O2S2
SMILES:   s1c2cc(NC(=O)c3ccccc3)ccc2nc1SCC(=O)NCCCC
InChI:   InChI=1/C20H21N3O2S2/c1-2-3-11-21-18(24)13-26-20-23-16-10-9-15(12-17(16)27-20)22-19(25)14-7-5-4-6-8-14/h4-10,12H,2-3,11,13H2,1H3,(H,21,24)(H,22,25)

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Potential Energy
Epot(MMFF94)=69.8319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -6.87989  SlogP: 4.557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00760418  Sterimol/B1: 2.47577  Sterimol/B2: 2.48791  Sterimol/B3: 3.24596
  Sterimol/B4: 6.23211  Sterimol/L: 25.3745 
 
 Surface and Volume Properties
  Accessible surface: 711.982  Positive charged surface: 413.972  Negative charged surface: 298.01  Volume: 373.375
  Hydrophobic surface: 539.841  Hydrophilic surface: 172.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.