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ENAMINE-ZINC03369334

 MMsINC code: MMs01400761
Type: Neutral
Formula: C26H23N5O3S2
SMILES:   S1\C(=C\c2cccnc2)\C(=O)N(CCNC(=O)c2sc3n(nc(c3c2)C)Cc2ccc(cc2
)C)C1=O
InChI:   InChI=1/C26H23N5O3S2/c1-16-5-7-18(8-6-16)15-31-25-20(17(2)29-31)13-21(35-25)23(32)28-10-11-30-24(33)22(36-26(30)34)12-19-4-3-9-27-14-19/h3-9,12-14H,10-11,15H2,1-2H3,(H,28,32)/b22-12-

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Potential Energy
Epot(MMFF94)=122.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.634 g/mol  logS: -6.97011  SlogP: 4.89064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034838  Sterimol/B1: 2.15511  Sterimol/B2: 2.96644  Sterimol/B3: 5.56672
  Sterimol/B4: 10.9272  Sterimol/L: 24.0377 
 
 Surface and Volume Properties
  Accessible surface: 829.84  Positive charged surface: 477.298  Negative charged surface: 346.489  Volume: 465.625
  Hydrophobic surface: 638.254  Hydrophilic surface: 191.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.