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PHARMEK-ZINC01761174

 MMsINC code: MMs02621742
Type: Neutral
Formula: C33H30N4O4S
SMILES:   S(=O)(=O)(N1NC(=CC1c1cn(nc1-c1ccccc1)-c1ccccc1)c1cc(OC)c(OC)
cc1)c1ccc(cc1)C
InChI:   InChI=1/C33H30N4O4S/c1-23-14-17-27(18-15-23)42(38,39)37-30(21-29(34-37)25-16-19-31(40-2)32(20-25)41-3)28-22-36(26-12-8-5-9-13-26)35-33(28)24-10-6-4-7-11-24/h4-22,30,34H,1-3H3/t30-/m1/s1

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Potential Energy
Epot(MMFF94)=201.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 578.693 g/mol  logS: -8.19394  SlogP: 6.25172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.437572  Sterimol/B1: 2.17934  Sterimol/B2: 5.68471  Sterimol/B3: 8.28618
  Sterimol/B4: 13.7137  Sterimol/L: 17.4245 
 
 Surface and Volume Properties
  Accessible surface: 918.895  Positive charged surface: 534.863  Negative charged surface: 384.031  Volume: 545.125
  Hydrophobic surface: 823.964  Hydrophilic surface: 94.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.