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NCID-ZINC05081022

 MMsINC code: MMs02437481
Type: Neutral
Formula: C41H35NO2S
SMILES:   S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(NC(c1ccccc1)(c1ccccc1)c1c
cccc1)C(O)=O
InChI:   InChI=1/C41H35NO2S/c43-39(44)38(42-40(32-19-7-1-8-20-32,33-21-9-2-10-22-33)34-23-11-3-12-24-34)31-45-41(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-30,38,42H,31H2,(H,43,44)/t38-/m0/s1

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Potential Energy
Epot(MMFF94)=290.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 605.802 g/mol  logS: -10.9526  SlogP: 9.3696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296132  Sterimol/B1: 2.40186  Sterimol/B2: 5.61095  Sterimol/B3: 7.77816
  Sterimol/B4: 10.1889  Sterimol/L: 15.7537 
 
 Surface and Volume Properties
  Accessible surface: 861.324  Positive charged surface: 489.485  Negative charged surface: 371.838  Volume: 598.875
  Hydrophobic surface: 804.341  Hydrophilic surface: 56.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02437482
NCID-ZINC05081022