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CHEMDIV-ZINC03650648

 MMsINC code: MMs00914055
Type: Neutral
Formula: C24H30N4O5S2
SMILES:   s1c2N=CN(CC(=O)N(C)c3ccccc3OCC)C(=O)c2c(S(=O)(=O)N2CCC(CC2)C
)c1C
InChI:   InChI=1/C24H30N4O5S2/c1-5-33-19-9-7-6-8-18(19)26(4)20(29)14-27-15-25-23-21(24(27)30)22(17(3)34-23)35(31,32)28-12-10-16(2)11-13-28/h6-9,15-16H,5,10-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.659 g/mol  logS: -5.7111  SlogP: 3.65442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16956  Sterimol/B1: 2.3767  Sterimol/B2: 4.99711  Sterimol/B3: 6.07672
  Sterimol/B4: 9.53195  Sterimol/L: 17.9417 
 
 Surface and Volume Properties
  Accessible surface: 754.597  Positive charged surface: 498.587  Negative charged surface: 256.01  Volume: 465.75
  Hydrophobic surface: 606.562  Hydrophilic surface: 148.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.