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NIH-ZINC04092558

 MMsINC code: MMs02530693
Type: Neutral
Formula: C22H22N4O4S
SMILES:   S(CC(=O)Nc1cc2OCOc2cc1)c1nc2c(n1CC(=O)N1CCCC1)cccc2
InChI:   InChI=1/C22H22N4O4S/c27-20(23-15-7-8-18-19(11-15)30-14-29-18)13-31-22-24-16-5-1-2-6-17(16)26(22)12-21(28)25-9-3-4-10-25/h1-2,5-8,11H,3-4,9-10,12-14H2,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.508 g/mol  logS: -5.89222  SlogP: 3.3846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263406  Sterimol/B1: 2.50391  Sterimol/B2: 3.11346  Sterimol/B3: 3.59855
  Sterimol/B4: 11.4937  Sterimol/L: 19.8876 
 
 Surface and Volume Properties
  Accessible surface: 736.877  Positive charged surface: 485.908  Negative charged surface: 250.969  Volume: 398.375
  Hydrophobic surface: 562.738  Hydrophilic surface: 174.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.