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PEAKDALE-ZINC01506667

 MMsINC code: MMs02614011
Type: Neutral
Formula: C25H29N5O3S
SMILES:   S(=O)(=O)(N1Cc2c(nc(nc2N2CCCCCC2)-c2ncccc2)CC1)c1cc(OC)ccc1
InChI:   InChI=1/C25H29N5O3S/c1-33-19-9-8-10-20(17-19)34(31,32)30-16-12-22-21(18-30)25(29-14-6-2-3-7-15-29)28-24(27-22)23-11-4-5-13-26-23/h4-5,8-11,13,17H,2-3,6-7,12,14-16,18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.605 g/mol  logS: -4.94728  SlogP: 3.94097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645478  Sterimol/B1: 2.78435  Sterimol/B2: 4.46183  Sterimol/B3: 5.6336
  Sterimol/B4: 8.71175  Sterimol/L: 20.2474 
 
 Surface and Volume Properties
  Accessible surface: 744.41  Positive charged surface: 524.672  Negative charged surface: 219.738  Volume: 448.5
  Hydrophobic surface: 643.164  Hydrophilic surface: 101.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.