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PHARMEK-ZINC01273607

 MMsINC code: MMs02620250
Type: Neutral
Formula: C30H25N5O4S
SMILES:   S(=O)(=O)(Nc1n(c2nc3c(nc2c1C(=O)NCCc1ccccc1)cccc3)Cc1occc1)c
1ccccc1
InChI:   InChI=1/C30H25N5O4S/c36-30(31-18-17-21-10-3-1-4-11-21)26-27-29(33-25-16-8-7-15-24(25)32-27)35(20-22-12-9-19-39-22)28(26)34-40(37,38)23-13-5-2-6-14-23/h1-16,19,34H,17-18,20H2,(H,31,36)

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Potential Energy
Epot(MMFF94)=127.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 551.627 g/mol  logS: -8.01448  SlogP: 5.26547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255314  Sterimol/B1: 5.70533  Sterimol/B2: 6.87723  Sterimol/B3: 7.52235
  Sterimol/B4: 8.00852  Sterimol/L: 17.7799 
 
 Surface and Volume Properties
  Accessible surface: 849.388  Positive charged surface: 459.408  Negative charged surface: 389.981  Volume: 503
  Hydrophobic surface: 716.942  Hydrophilic surface: 132.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.