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NIH-ZINC06530317

 MMsINC code: MMs02538867
Type: Neutral
Formula: C22H29N5O5S
SMILES:   S(CC(=O)NCCc1cc(OC)c(OC)cc1)c1nc2N(C)C(=O)N(C)C(=O)c2n1CCC
InChI:   InChI=1/C22H29N5O5S/c1-6-11-27-18-19(25(2)22(30)26(3)20(18)29)24-21(27)33-13-17(28)23-10-9-14-7-8-15(31-4)16(12-14)32-5/h7-8,12H,6,9-11,13H2,1-5H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.57 g/mol  logS: -4.94315  SlogP: 2.66947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433256  Sterimol/B1: 2.11863  Sterimol/B2: 4.09469  Sterimol/B3: 5.29924
  Sterimol/B4: 10.5595  Sterimol/L: 23.4562 
 
 Surface and Volume Properties
  Accessible surface: 801.083  Positive charged surface: 623.079  Negative charged surface: 178.004  Volume: 440.5
  Hydrophobic surface: 604.653  Hydrophilic surface: 196.43
 
 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.