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CHEMDIV-ZINC06749463

 MMsINC code: MMs01012172
Type: Neutral
Formula: C21H21N5O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)N2CCN(CC2)c2ccccc2)cc1C
InChI:   InChI=1/C21H21N5O2S/c1-15-11-17-19(29-15)12-18-21(28)26(22-14-25(17)18)13-20(27)24-9-7-23(8-10-24)16-5-3-2-4-6-16/h2-6,11-12,14H,7-10,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.498 g/mol  logS: -4.27408  SlogP: 2.60722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374893  Sterimol/B1: 2.8289  Sterimol/B2: 3.15557  Sterimol/B3: 4.07914
  Sterimol/B4: 6.10107  Sterimol/L: 22.051 
 
 Surface and Volume Properties
  Accessible surface: 668.016  Positive charged surface: 405.993  Negative charged surface: 262.022  Volume: 376.875
  Hydrophobic surface: 545.074  Hydrophilic surface: 122.942
 
 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.