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CHEMSTAR-ZINC04545649

 MMsINC code: MMs01117059
Type: Neutral
Formula: C24H25N3O2S
SMILES:   s1c2CC(CCc2c(C(=O)Nc2ccccc2OCC)c1\N=C\c1cccnc1)C
InChI:   InChI=1/C24H25N3O2S/c1-3-29-20-9-5-4-8-19(20)27-23(28)22-18-11-10-16(2)13-21(18)30-24(22)26-15-17-7-6-12-25-14-17/h4-9,12,14-16H,3,10-11,13H2,1-2H3,(H,27,28)/b26-15+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -5.9681  SlogP: 5.66944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151734  Sterimol/B1: 2.22086  Sterimol/B2: 2.71268  Sterimol/B3: 7.47881
  Sterimol/B4: 10.742  Sterimol/L: 17.2064 
 
 Surface and Volume Properties
  Accessible surface: 719.634  Positive charged surface: 494.937  Negative charged surface: 224.697  Volume: 408.875
  Hydrophobic surface: 611.669  Hydrophilic surface: 107.965
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.