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CHEMDIV-ZINC02459688

 MMsINC code: MMs00876923
Type: Neutral
Formula: C22H25N3O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1cc2c(oc(C(=O)NCc3cccnc3)c2C)cc1
InChI:   InChI=1/C22H25N3O4S/c1-15-5-4-10-25(14-15)30(27,28)18-7-8-20-19(11-18)16(2)21(29-20)22(26)24-13-17-6-3-9-23-12-17/h3,6-9,11-12,15H,4-5,10,13-14H2,1-2H3,(H,24,26)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.525 g/mol  logS: -4.66897  SlogP: 3.75322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055646  Sterimol/B1: 1.969  Sterimol/B2: 3.61623  Sterimol/B3: 4.95388
  Sterimol/B4: 7.35711  Sterimol/L: 20.3536 
 
 Surface and Volume Properties
  Accessible surface: 712.422  Positive charged surface: 478.254  Negative charged surface: 228.24  Volume: 392.75
  Hydrophobic surface: 569.562  Hydrophilic surface: 142.86
 
 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.