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CHEMBRIDGE-ZINC02880071

 MMsINC code: MMs00733267
Type: Neutral
Formula: C23H21FN6O2S2
SMILES:   s1c2c(nc1NC(=O)CSc1nnc(n1CC=C)CCNC(=O)c1ccccc1F)cccc2
InChI:   InChI=1/C23H21FN6O2S2/c1-2-13-30-19(11-12-25-21(32)15-7-3-4-8-16(15)24)28-29-23(30)33-14-20(31)27-22-26-17-9-5-6-10-18(17)34-22/h2-10H,1,11-14H2,(H,25,32)(H,26,27,31)

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Potential Energy
Epot(MMFF94)=79.3593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.591 g/mol  logS: -7.38234  SlogP: 4.18257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235415  Sterimol/B1: 2.41903  Sterimol/B2: 3.61765  Sterimol/B3: 3.8991
  Sterimol/B4: 8.07765  Sterimol/L: 26.7588 
 
 Surface and Volume Properties
  Accessible surface: 800.963  Positive charged surface: 439.826  Negative charged surface: 361.137  Volume: 439
  Hydrophobic surface: 558.094  Hydrophilic surface: 242.869
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.