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NIH-ZINC02975285

 MMsINC code: MMs02525405
Type: Neutral
Formula: C21H22N6O4S
SMILES:   S=C1Nc2c(cc3OCOc3c2)C(=O)N1CCCC(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C21H22N6O4S/c28-18(25-7-9-26(10-8-25)20-22-4-2-5-23-20)3-1-6-27-19(29)14-11-16-17(31-13-30-16)12-15(14)24-21(27)32/h2,4-5,11-12H,1,3,6-10,13H2,(H,24,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.511 g/mol  logS: -4.54743  SlogP: 1.4869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379251  Sterimol/B1: 2.66689  Sterimol/B2: 3.20394  Sterimol/B3: 4.77919
  Sterimol/B4: 7.84654  Sterimol/L: 22.422 
 
 Surface and Volume Properties
  Accessible surface: 710.912  Positive charged surface: 510.711  Negative charged surface: 200.201  Volume: 397
  Hydrophobic surface: 478.942  Hydrophilic surface: 231.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.