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PUBCHEM-ZINC06015168

 MMsINC code: MMs03489601
Type: Neutral
Formula: C23H24N6O2S
SMILES:   S(Cc1nc(O)c2c(n1)cccc2)c1nnc(n1C)C(NC(=O)c1ccccc1)C(C)C
InChI:   InChI=1/C23H24N6O2S/c1-14(2)19(26-21(30)15-9-5-4-6-10-15)20-27-28-23(29(20)3)32-13-18-24-17-12-8-7-11-16(17)22(31)25-18/h4-12,14,19H,13H2,1-3H3,(H,26,30)(H,24,25,31)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.551 g/mol  logS: -6.2757  SlogP: 4.6044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390591  Sterimol/B1: 3.21549  Sterimol/B2: 3.24724  Sterimol/B3: 4.55668
  Sterimol/B4: 8.56733  Sterimol/L: 21.9842 
 
 Surface and Volume Properties
  Accessible surface: 746.094  Positive charged surface: 437.552  Negative charged surface: 303.038  Volume: 417.875
  Hydrophobic surface: 523.674  Hydrophilic surface: 222.42
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.