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IBS-ZINC04691090

 MMsINC code: MMs01888890
Type: Neutral
Formula: C20H21N3O2S2
SMILES:   s1c2cc(NC(=O)CCc3ccccc3)ccc2nc1SCC(=O)N(C)C
InChI:   InChI=1/C20H21N3O2S2/c1-23(2)19(25)13-26-20-22-16-10-9-15(12-17(16)27-20)21-18(24)11-8-14-6-4-3-5-7-14/h3-7,9-10,12H,8,11,13H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=74.3868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -5.67309  SlogP: 4.04787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170111  Sterimol/B1: 3.16599  Sterimol/B2: 3.36101  Sterimol/B3: 4.17456
  Sterimol/B4: 4.55629  Sterimol/L: 24.0066 
 
 Surface and Volume Properties
  Accessible surface: 697.082  Positive charged surface: 434.325  Negative charged surface: 262.757  Volume: 371.625
  Hydrophobic surface: 563.817  Hydrophilic surface: 133.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.