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CHEMBRIDGE-ZINC01132257

 MMsINC code: MMs00667478
Type: Neutral
Formula: C20H20N4O3S
SMILES:   S=C1NC(=O)/C(=C/c2c3c(n(c2)CC(=O)N2CCCC2)cccc3)/C(=O)N1C
InChI:   InChI=1/C20H20N4O3S/c1-22-19(27)15(18(26)21-20(22)28)10-13-11-24(16-7-3-2-6-14(13)16)12-17(25)23-8-4-5-9-23/h2-3,6-7,10-11H,4-5,8-9,12H2,1H3,(H,21,26,28)/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -4.76126  SlogP: 1.7866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664525  Sterimol/B1: 3.07237  Sterimol/B2: 3.77041  Sterimol/B3: 4.71005
  Sterimol/B4: 8.88589  Sterimol/L: 17.7333 
 
 Surface and Volume Properties
  Accessible surface: 646.623  Positive charged surface: 414.588  Negative charged surface: 228.041  Volume: 360.5
  Hydrophobic surface: 457.818  Hydrophilic surface: 188.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.