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MAYBRIDGE-ZINC01027772

 MMsINC code: MMs02148875
Type: Neutral
Formula: C21H22N2O3S2
SMILES:   s1c(cc(NS(=O)(=O)c2ccccc2)c1C(=O)N)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H22N2O3S2/c1-21(2,3)15-11-9-14(10-12-15)18-13-17(19(27-18)20(22)24)23-28(25,26)16-7-5-4-6-8-16/h4-13,23H,1-3H3,(H2,22,24)

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Potential Energy
Epot(MMFF94)=70.5316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.55 g/mol  logS: -7.52027  SlogP: 4.6123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10012  Sterimol/B1: 2.80417  Sterimol/B2: 4.22644  Sterimol/B3: 6.0759
  Sterimol/B4: 6.82396  Sterimol/L: 16.5837 
 
 Surface and Volume Properties
  Accessible surface: 652.855  Positive charged surface: 343.005  Negative charged surface: 309.85  Volume: 375.5
  Hydrophobic surface: 431.734  Hydrophilic surface: 221.121
 
 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.