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NCID-ZINC05808962

 MMsINC code: MMs02498940
Type: Neutral
Formula: C30H24N4O2S
SMILES:   s1c(C(=O)\C=C/c2ccc(NC(=O)C)cc2)c(nc1-n1nc(cc1-c1ccccc1)-c1c
cccc1)C
InChI:   InChI=1/C30H24N4O2S/c1-20-29(28(36)18-15-22-13-16-25(17-14-22)32-21(2)35)37-30(31-20)34-27(24-11-7-4-8-12-24)19-26(33-34)23-9-5-3-6-10-23/h3-19H,1-2H3,(H,32,35)/b18-15-

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Potential Energy
Epot(MMFF94)=178.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.614 g/mol  logS: -9.05491  SlogP: 6.82572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0482808  Sterimol/B1: 3.13657  Sterimol/B2: 3.39448  Sterimol/B3: 6.08769
  Sterimol/B4: 9.44923  Sterimol/L: 23.7548 
 
 Surface and Volume Properties
  Accessible surface: 824.562  Positive charged surface: 442.532  Negative charged surface: 382.03  Volume: 482.125
  Hydrophobic surface: 721.763  Hydrophilic surface: 102.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.