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PUBCHEM-ZINC06274001

 MMsINC code: MMs03652702
Type: Neutral
Formula: C24H29N3OS
SMILES:   S1C(Cc2ccc(cc2)CCCC)C(=O)N=C1N\N=C/c1ccc(cc1)C(C)C
InChI:   InChI=1/C24H29N3OS/c1-4-5-6-18-7-9-19(10-8-18)15-22-23(28)26-24(29-22)27-25-16-20-11-13-21(14-12-20)17(2)3/h7-14,16-17,22H,4-6,15H2,1-3H3,(H,26,27,28)/b25-16-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.582 g/mol  logS: -8.80232  SlogP: 5.31674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252759  Sterimol/B1: 2.85767  Sterimol/B2: 2.91952  Sterimol/B3: 4.16489
  Sterimol/B4: 10.2593  Sterimol/L: 20.2599 
 
 Surface and Volume Properties
  Accessible surface: 756.494  Positive charged surface: 481.185  Negative charged surface: 275.308  Volume: 415.875
  Hydrophobic surface: 550.048  Hydrophilic surface: 206.446
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.