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FDA-ZINC00606503

 MMsINC code: MMs01725232
Type: Neutral
Formula: C22H28N6O3S
SMILES:   S(=O)(=O)(Nc1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1ncccc1NC(C)C)C
InChI:   InChI=1/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.571 g/mol  logS: -3.08041  SlogP: 2.7171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695163  Sterimol/B1: 2.52786  Sterimol/B2: 2.60291  Sterimol/B3: 6.14294
  Sterimol/B4: 7.11079  Sterimol/L: 20.13 
 
 Surface and Volume Properties
  Accessible surface: 749.492  Positive charged surface: 491.125  Negative charged surface: 253.585  Volume: 421.125
  Hydrophobic surface: 551.192  Hydrophilic surface: 198.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.