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CHEMDIV-ZINC05108760

 MMsINC code: MMs00989805
Type: Neutral
Formula: C21H19N5O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)CC(=O)NCCc2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C21H19N5O2S/c1-13-24-25(21(28)18-10-19-17(26(13)18)7-9-29-19)12-20(27)22-8-6-14-11-23-16-5-3-2-4-15(14)16/h2-5,7,9-11,23H,6,8,12H2,1H3,(H,22,27)

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Potential Energy
Epot(MMFF94)=92.6363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.482 g/mol  logS: -4.42644  SlogP: 3.18027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593803  Sterimol/B1: 2.67399  Sterimol/B2: 3.15875  Sterimol/B3: 5.43407
  Sterimol/B4: 6.86647  Sterimol/L: 19.8694 
 
 Surface and Volume Properties
  Accessible surface: 678.421  Positive charged surface: 374.131  Negative charged surface: 299.571  Volume: 371.25
  Hydrophobic surface: 521.019  Hydrophilic surface: 157.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.