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PUBCHEM-ZINC01452408

MMsINC code: MMs02807033

Type: Neutral
Formula: C21H25ClN2O3S
SMILES:   Clc1ccc(NC(=O)C2N(S(=O)(=O)c3ccc(cc3)C(C)(C)C)CCC2)cc1
InChI:   InChI=1/C21H25ClN2O3S/c1-21(2,3)15-6-12-18(13-7-15)28(26,27)24-14-4-5-19(24)20(25)23-17-10-8-16(22)9-11-17/h6-13,19H,4-5,14H2,1-3H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.961 g/mol  logS: -6.60112  SlogP: 4.4293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110138  Sterimol/B1: 3.61457  Sterimol/B2: 4.65677  Sterimol/B3: 6.99034
  Sterimol/B4: 7.18729  Sterimol/L: 15.1352 
 
 Surface and Volume Properties
  Accessible surface: 655.843  Positive charged surface: 367.43  Negative charged surface: 288.413  Volume: 387.125
  Hydrophobic surface: 533.957  Hydrophilic surface: 121.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.