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PUBCHEM-ZINC01442524

 MMsINC code: MMs02806027
Type: Neutral
Formula: C24H22N4O2S
SMILES:   S=C1N(C(=O)C(N1Cc1ncccc1)CC(=O)Nc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C24H22N4O2S/c1-17-10-12-20(13-11-17)28-23(30)21(15-22(29)26-18-7-3-2-4-8-18)27(24(28)31)16-19-9-5-6-14-25-19/h2-14,21H,15-16H2,1H3,(H,26,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.532 g/mol  logS: -6.23921  SlogP: 4.18752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139704  Sterimol/B1: 2.50808  Sterimol/B2: 3.14845  Sterimol/B3: 4.9749
  Sterimol/B4: 11.1576  Sterimol/L: 16.741 
 
 Surface and Volume Properties
  Accessible surface: 699.644  Positive charged surface: 414.93  Negative charged surface: 284.714  Volume: 410.5
  Hydrophobic surface: 585.224  Hydrophilic surface: 114.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.