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ENAMINE-ZINC03244966

 MMsINC code: MMs01327073
Type: Neutral
Formula: C24H25N7O3S2
SMILES:   S(CC(=O)Nc1ncccn1)c1nnc(n1-c1ccccc1)-c1cc(S(=O)(=O)N(CC)CC)c
cc1
InChI:   InChI=1/C24H25N7O3S2/c1-3-30(4-2)36(33,34)20-13-8-10-18(16-20)22-28-29-24(31(22)19-11-6-5-7-12-19)35-17-21(32)27-23-25-14-9-15-26-23/h5-16H,3-4,17H2,1-2H3,(H,25,26,27,32)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.642 g/mol  logS: -8.07906  SlogP: 3.4856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038224  Sterimol/B1: 2.41459  Sterimol/B2: 2.67569  Sterimol/B3: 5.51646
  Sterimol/B4: 9.64487  Sterimol/L: 23.6823 
 
 Surface and Volume Properties
  Accessible surface: 800.303  Positive charged surface: 492.312  Negative charged surface: 307.991  Volume: 469
  Hydrophobic surface: 561.158  Hydrophilic surface: 239.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.