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ASINEX-ZINC00917639

 MMsINC code: MMs00219409
Type: Neutral
Formula: C21H22N4O3S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)CCCc2ccccc2)cc1
InChI:   InChI=1/C21H22N4O3S/c1-16-14-15-22-21(23-16)25-29(27,28)19-12-10-18(11-13-19)24-20(26)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-15H,5,8-9H2,1H3,(H,24,26)(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -5.29331  SlogP: 3.54719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554164  Sterimol/B1: 2.50141  Sterimol/B2: 2.60432  Sterimol/B3: 5.70232
  Sterimol/B4: 7.79068  Sterimol/L: 21.5533 
 
 Surface and Volume Properties
  Accessible surface: 699.234  Positive charged surface: 422.325  Negative charged surface: 276.909  Volume: 380.625
  Hydrophobic surface: 549.913  Hydrophilic surface: 149.321
 
 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.