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ASINEX-ZINC01325523

 MMsINC code: MMs00235020
Type: Neutral
Formula: C24H28N4O4S2
SMILES:   s1c2c(nc1N1CCN(CC1)C(=O)C1CCN(S(=O)(=O)c3ccc(OC)cc3)CC1)cccc
2
InChI:   InChI=1/C24H28N4O4S2/c1-32-19-6-8-20(9-7-19)34(30,31)28-12-10-18(11-13-28)23(29)26-14-16-27(17-15-26)24-25-21-4-2-3-5-22(21)33-24/h2-9,18H,10-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.644 g/mol  logS: -4.8817  SlogP: 3.0544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086646  Sterimol/B1: 2.53355  Sterimol/B2: 4.38553  Sterimol/B3: 5.39556
  Sterimol/B4: 8.74163  Sterimol/L: 21.1588 
 
 Surface and Volume Properties
  Accessible surface: 756.431  Positive charged surface: 496.3  Negative charged surface: 260.132  Volume: 450.625
  Hydrophobic surface: 629.033  Hydrophilic surface: 127.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.