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CHEMDIV-ZINC06899540

 MMsINC code: MMs01058182
Type: Neutral
Formula: C21H24N4O3S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1cccnc1)C)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C21H24N4O3S/c1-25(14-21(26)23-13-15-5-4-10-22-12-15)29(27,28)16-8-9-20-18(11-16)17-6-2-3-7-19(17)24-20/h4-5,8-12,24H,2-3,6-7,13-14H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -3.35948  SlogP: 2.64494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376474  Sterimol/B1: 2.2111  Sterimol/B2: 3.5509  Sterimol/B3: 4.62152
  Sterimol/B4: 7.39784  Sterimol/L: 21.3301 
 
 Surface and Volume Properties
  Accessible surface: 691.2  Positive charged surface: 490.459  Negative charged surface: 195.251  Volume: 380.625
  Hydrophobic surface: 547.235  Hydrophilic surface: 143.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.