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ASINEX-ZINC00921078

 MMsINC code: MMs00221095
Type: Neutral
Formula: C23H21N5O5S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)C(C)
C)cc1
InChI:   InChI=1/C23H21N5O5S/c1-14(2)19(28-21(30)17-6-3-4-7-18(17)22(28)31)20(29)26-15-8-10-16(11-9-15)34(32,33)27-23-24-12-5-13-25-23/h3-14,19H,1-2H3,(H,26,29)(H,24,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.517 g/mol  logS: -5.82835  SlogP: 2.5367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116361  Sterimol/B1: 2.39011  Sterimol/B2: 4.04583  Sterimol/B3: 5.64732
  Sterimol/B4: 9.84114  Sterimol/L: 16.6537 
 
 Surface and Volume Properties
  Accessible surface: 719.396  Positive charged surface: 408.405  Negative charged surface: 310.991  Volume: 414.625
  Hydrophobic surface: 490.519  Hydrophilic surface: 228.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.