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ANALYTICONDISCOVERY-ZINC05397829

 MMsINC code: MMs00036104
Type: Neutral
Formula: C23H25N5O3S
SMILES:   s1cccc1C(=O)NC1C2OCC(Nc3nc(ccn3)-c3ccc(N(C)C)cc3)C2OC1
InChI:   InChI=1/C23H25N5O3S/c1-28(2)15-7-5-14(6-8-15)16-9-10-24-23(26-16)27-18-13-31-20-17(12-30-21(18)20)25-22(29)19-4-3-11-32-19/h3-11,17-18,20-21H,12-13H2,1-2H3,(H,25,29)(H,24,26,27)/t17-,18-,20+,21+/m0/s1

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Potential Energy
Epot(MMFF94)=105.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.551 g/mol  logS: -5.33863  SlogP: 2.6478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154261  Sterimol/B1: 2.82268  Sterimol/B2: 3.58354  Sterimol/B3: 3.70099
  Sterimol/B4: 9.20318  Sterimol/L: 24.1535 
 
 Surface and Volume Properties
  Accessible surface: 761.01  Positive charged surface: 515.464  Negative charged surface: 240.01  Volume: 420.25
  Hydrophobic surface: 648.817  Hydrophilic surface: 112.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.