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NIH-ZINC02975283

 MMsINC code: MMs02525404
Type: Neutral
Formula: C22H23N5O4S
SMILES:   S=C1Nc2c(cc3OCOc3c2)C(=O)N1CCCC(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C22H23N5O4S/c28-20(26-10-8-25(9-11-26)19-4-1-2-6-23-19)5-3-7-27-21(29)15-12-17-18(31-14-30-17)13-16(15)24-22(27)32/h1-2,4,6,12-13H,3,5,7-11,14H2,(H,24,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.523 g/mol  logS: -4.09595  SlogP: 2.0919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385734  Sterimol/B1: 2.35441  Sterimol/B2: 3.6595  Sterimol/B3: 5.61532
  Sterimol/B4: 6.85379  Sterimol/L: 22.4563 
 
 Surface and Volume Properties
  Accessible surface: 712.112  Positive charged surface: 487.501  Negative charged surface: 224.61  Volume: 403.5
  Hydrophobic surface: 491.9  Hydrophilic surface: 220.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.