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PUBCHEM-ZINC06072778

 MMsINC code: MMs03525601
Type: Neutral
Formula: C27H31N5O2S
SMILES:   S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)CCN1CCN(CC1)c1ccccc1)c1ccc(cc1)
C
InChI:   InChI=1/C27H31N5O2S/c1-21-8-11-24(12-9-21)35(33,34)29-22-10-13-26-25(20-22)28-27(30(26)2)14-15-31-16-18-32(19-17-31)23-6-4-3-5-7-23/h3-13,20,29H,14-19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.644 g/mol  logS: -5.46968  SlogP: 4.40639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618427  Sterimol/B1: 2.07011  Sterimol/B2: 3.42445  Sterimol/B3: 4.86915
  Sterimol/B4: 10.1533  Sterimol/L: 22.4656 
 
 Surface and Volume Properties
  Accessible surface: 812.26  Positive charged surface: 529.357  Negative charged surface: 282.903  Volume: 470.875
  Hydrophobic surface: 694.572  Hydrophilic surface: 117.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03525602
PUBCHEM-ZINC06072778