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CHEMBRIDGE-ZINC02851005

 MMsINC code: MMs00726920
Type: Neutral
Formula: C24H24N6O2S2
SMILES:   s1c2c(nc1NC(=O)CSc1nnc(n1CC=C)C(NC(=O)c1ccc(cc1)C)C)cccc2
InChI:   InChI=1/C24H24N6O2S2/c1-4-13-30-21(16(3)25-22(32)17-11-9-15(2)10-12-17)28-29-24(30)33-14-20(31)27-23-26-18-7-5-6-8-19(18)34-23/h4-12,16H,1,13-14H2,2-3H3,(H,25,32)(H,26,27,31)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=76.4853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.628 g/mol  logS: -7.82702  SlogP: 4.96592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238419  Sterimol/B1: 2.20162  Sterimol/B2: 2.70086  Sterimol/B3: 4.81085
  Sterimol/B4: 11.2611  Sterimol/L: 24.9357 
 
 Surface and Volume Properties
  Accessible surface: 819.601  Positive charged surface: 448.453  Negative charged surface: 371.148  Volume: 455.5
  Hydrophobic surface: 563.38  Hydrophilic surface: 256.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.