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CHEMDIV-ZINC02227650

 MMsINC code: MMs00872120
Type: Neutral
Formula: C21H21N3O2S
SMILES:   S(C)c1ccc(cc1)C1n2c3c(nc2NC(=C)C1C(OCC)=O)cccc3
InChI:   InChI=1/C21H21N3O2S/c1-4-26-20(25)18-13(2)22-21-23-16-7-5-6-8-17(16)24(21)19(18)14-9-11-15(27-3)12-10-14/h5-12,18-19H,2,4H2,1,3H3,(H,22,23)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -6.08857  SlogP: 4.5616  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189956  Sterimol/B1: 2.80192  Sterimol/B2: 4.21308  Sterimol/B3: 4.44406
  Sterimol/B4: 9.77012  Sterimol/L: 16.6588 
 
 Surface and Volume Properties
  Accessible surface: 637.3  Positive charged surface: 377.74  Negative charged surface: 259.56  Volume: 362
  Hydrophobic surface: 468.037  Hydrophilic surface: 169.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.