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NCID-ZINC05081022

 MMsINC code: MMs02437482
Type: Ionized
Formula: C41H34NO2S-
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)/p-1/t38-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 604.794 g/mol  logS: -11.213  SlogP: 8.0349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297934  Sterimol/B1: 3.27259  Sterimol/B2: 3.37646  Sterimol/B3: 8.57241
  Sterimol/B4: 9.12827  Sterimol/L: 17.0669 
 
 Surface and Volume Properties
  Accessible surface: 900.175  Positive charged surface: 488.94  Negative charged surface: 411.235  Volume: 617.625
  Hydrophobic surface: 839.26  Hydrophilic surface: 60.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02437481
NCID-ZINC05081022