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CHEMDIV-ZINC05109164

 MMsINC code: MMs00989977
Type: Neutral
Formula: C21H22N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)CCCC(=O)NCCc2ccccc2)cc1
InChI:   InChI=1/C21H22N4O2S/c1-15-23-24(21(27)18-14-19-17(25(15)18)10-13-28-19)12-5-8-20(26)22-11-9-16-6-3-2-4-7-16/h2-4,6-7,10,13-14H,5,8-9,11-12H2,1H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=76.9468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -4.22023  SlogP: 3.47917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541336  Sterimol/B1: 2.14807  Sterimol/B2: 3.59007  Sterimol/B3: 5.01568
  Sterimol/B4: 6.98824  Sterimol/L: 22.1002 
 
 Surface and Volume Properties
  Accessible surface: 688.27  Positive charged surface: 400.055  Negative charged surface: 288.214  Volume: 373.75
  Hydrophobic surface: 582.73  Hydrophilic surface: 105.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.