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CHEMDIV-ZINC04315770

 MMsINC code: MMs00933650
Type: Neutral
Formula: C20H21N5O3S
SMILES:   s1c2c(-n3c(nnc3CCCC(=O)NCc3cc(OC)ccc3)N(C)C2=O)cc1
InChI:   InChI=1/C20H21N5O3S/c1-24-19(27)18-15(9-10-29-18)25-16(22-23-20(24)25)7-4-8-17(26)21-12-13-5-3-6-14(11-13)28-2/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.486 g/mol  logS: -4.26955  SlogP: 2.83287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294162  Sterimol/B1: 2.77198  Sterimol/B2: 3.00763  Sterimol/B3: 4.27529
  Sterimol/B4: 6.84987  Sterimol/L: 21.3066 
 
 Surface and Volume Properties
  Accessible surface: 678.662  Positive charged surface: 423.081  Negative charged surface: 255.581  Volume: 374
  Hydrophobic surface: 529.107  Hydrophilic surface: 149.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.