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OTAVA-ZINC06167288

 MMsINC code: MMs02608845
Type: Neutral
Formula: C30H27BrN2O5S
SMILES:   Brc1ccc(NC(=O)C(Oc2ccc(cc2)C(=O)Nc2sc(C)c(-c3ccccc3)c2C(OCC)
=O)C)cc1
InChI:   InChI=1/C30H27BrN2O5S/c1-4-37-30(36)26-25(20-8-6-5-7-9-20)19(3)39-29(26)33-28(35)21-10-16-24(17-11-21)38-18(2)27(34)32-23-14-12-22(31)13-15-23/h5-18H,4H2,1-3H3,(H,32,34)(H,33,35)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=156.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 607.525 g/mol  logS: -10.233  SlogP: 7.32102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273423  Sterimol/B1: 2.51101  Sterimol/B2: 2.83835  Sterimol/B3: 5.07282
  Sterimol/B4: 10.1526  Sterimol/L: 27.0269 
 
 Surface and Volume Properties
  Accessible surface: 917.288  Positive charged surface: 468.443  Negative charged surface: 448.845  Volume: 526.5
  Hydrophobic surface: 774.811  Hydrophilic surface: 142.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.