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CHEMDIV-ZINC06841143

 MMsINC code: MMs01045935
Type: Neutral
Formula: C21H21N3O2S
SMILES:   s1c2N=C3N(CCCC3)C(=O)c2c(C)c1C(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C21H21N3O2S/c1-13-17-19(22-16-8-4-5-10-24(16)20(17)25)27-18(13)21(26)23-11-9-14-6-2-3-7-15(14)12-23/h2-3,6-7H,4-5,8-12H2,1H3

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Potential Energy
Epot(MMFF94)=78.1216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -4.79007  SlogP: 4.19109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689312  Sterimol/B1: 2.20687  Sterimol/B2: 2.55611  Sterimol/B3: 5.04913
  Sterimol/B4: 8.35169  Sterimol/L: 16.6611 
 
 Surface and Volume Properties
  Accessible surface: 604.4  Positive charged surface: 389.634  Negative charged surface: 214.766  Volume: 352.25
  Hydrophobic surface: 532.418  Hydrophilic surface: 71.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.