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CHEMDIV-ZINC04760128

 MMsINC code: MMs00948077
Type: Neutral
Formula: C24H33N3O4S
SMILES:   s1cccc1C1N(C)C(=O)c2c(cc(OC)c(OC)c2)C1C(=O)NCCCN(CC)CC
InChI:   InChI=1/C24H33N3O4S/c1-6-27(7-2)12-9-11-25-23(28)21-16-14-18(30-4)19(31-5)15-17(16)24(29)26(3)22(21)20-10-8-13-32-20/h8,10,13-15,21-22H,6-7,9,11-12H2,1-5H3,(H,25,28)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.611 g/mol  logS: -4.08543  SlogP: 3.6194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120562  Sterimol/B1: 3.33532  Sterimol/B2: 5.66597  Sterimol/B3: 6.1546
  Sterimol/B4: 8.2251  Sterimol/L: 17.2896 
 
 Surface and Volume Properties
  Accessible surface: 760.203  Positive charged surface: 570.779  Negative charged surface: 189.425  Volume: 445.125
  Hydrophobic surface: 646.402  Hydrophilic surface: 113.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00948078
CHEMDIV-ZINC04760128