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CHEMDIV-ZINC02973989

 MMsINC code: MMs00900156
Type: Neutral
Formula: C22H21N5O2S
SMILES:   S(CC(=O)Nc1ccc(cc1)C)C1=Nc2c(cccc2)C(=O)N1CCc1[nH]cnc1
InChI:   InChI=1/C22H21N5O2S/c1-15-6-8-16(9-7-15)25-20(28)13-30-22-26-19-5-3-2-4-18(19)21(29)27(22)11-10-17-12-23-14-24-17/h2-9,12,14H,10-11,13H2,1H3,(H,23,24)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.509 g/mol  logS: -6.19016  SlogP: 3.77599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02203  Sterimol/B1: 2.8718  Sterimol/B2: 3.23576  Sterimol/B3: 7.4199
  Sterimol/B4: 8.08089  Sterimol/L: 18.3895 
 
 Surface and Volume Properties
  Accessible surface: 708.809  Positive charged surface: 468.264  Negative charged surface: 240.545  Volume: 391.875
  Hydrophobic surface: 565.545  Hydrophilic surface: 143.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00900157
CHEMDIV-ZINC02973989