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CHEMDIV-ZINC03650430

 MMsINC code: MMs00913973
Type: Neutral
Formula: C25H24N4O6S2
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)C(=O)c2c(S(=O)(=O)N2CCOC
C2)c1C
InChI:   InChI=1/C25H24N4O6S2/c1-17-23(37(32,33)29-11-13-34-14-12-29)22-24(36-17)26-16-28(25(22)31)15-21(30)27-18-7-9-20(10-8-18)35-19-5-3-2-4-6-19/h2-10,16H,11-15H2,1H3,(H,27,30)

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Potential Energy
Epot(MMFF94)=136.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.621 g/mol  logS: -6.24432  SlogP: 3.62402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694921  Sterimol/B1: 2.14906  Sterimol/B2: 3.92188  Sterimol/B3: 5.41863
  Sterimol/B4: 8.55987  Sterimol/L: 21.8565 
 
 Surface and Volume Properties
  Accessible surface: 797.431  Positive charged surface: 483.096  Negative charged surface: 314.334  Volume: 465.25
  Hydrophobic surface: 652.331  Hydrophilic surface: 145.1
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.