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PUBCHEM-ZINC04312938

 MMsINC code: MMs03113138
Type: Neutral
Formula: C23H29N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C(=O)NCc1ccccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C23H29N3O4S/c1-17-8-10-21(11-9-17)31(29,30)26-14-12-20(13-15-26)23(28)25-18(2)22(27)24-16-19-6-4-3-5-7-19/h3-11,18,20H,12-16H2,1-2H3,(H,24,27)(H,25,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.568 g/mol  logS: -4.52147  SlogP: 2.48322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533496  Sterimol/B1: 2.00568  Sterimol/B2: 3.51036  Sterimol/B3: 4.1854
  Sterimol/B4: 9.33883  Sterimol/L: 20.0527 
 
 Surface and Volume Properties
  Accessible surface: 750.013  Positive charged surface: 459.606  Negative charged surface: 290.407  Volume: 420
  Hydrophobic surface: 597.526  Hydrophilic surface: 152.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.