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ASINEX-ZINC00904555

 MMsINC code: MMs00214201
Type: Neutral
Formula: C23H23N5O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)C2CC(=O)N(C2)c2ccccc2)
cc1
InChI:   InChI=1/C23H23N5O4S/c1-15-12-16(2)25-23(24-15)27-33(31,32)20-10-8-18(9-11-20)26-22(30)17-13-21(29)28(14-17)19-6-4-3-5-7-19/h3-12,17H,13-14H2,1-2H3,(H,26,30)(H,24,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.534 g/mol  logS: -5.05787  SlogP: 2.88584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978187  Sterimol/B1: 2.8515  Sterimol/B2: 3.14913  Sterimol/B3: 7.03787
  Sterimol/B4: 7.11098  Sterimol/L: 19.9674 
 
 Surface and Volume Properties
  Accessible surface: 729.123  Positive charged surface: 416.093  Negative charged surface: 313.03  Volume: 414
  Hydrophobic surface: 554.879  Hydrophilic surface: 174.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.