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NIH-ZINC06530989

 MMsINC code: MMs02539793
Type: Neutral
Formula: C22H18N4O3S
SMILES:   S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)C(C#N)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C22H18N4O3S/c1-30-11-10-18(26-21(28)13-6-2-3-7-14(13)22(26)29)19(27)15(12-23)20-24-16-8-4-5-9-17(16)25-20/h2-9,15,18H,10-11H2,1H3,(H,24,25)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.477 g/mol  logS: -5.79255  SlogP: 3.15708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120905  Sterimol/B1: 2.3313  Sterimol/B2: 3.15199  Sterimol/B3: 6.88509
  Sterimol/B4: 10.4046  Sterimol/L: 16.7201 
 
 Surface and Volume Properties
  Accessible surface: 687.041  Positive charged surface: 342.154  Negative charged surface: 344.887  Volume: 380.625
  Hydrophobic surface: 473.838  Hydrophilic surface: 213.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.