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PUBCHEM-ZINC03796844

 MMsINC code: MMs03076456
Type: Neutral
Formula: C21H20N4S
SMILES:   s1c2c(nc1)c(c1nc3c(c4C=CN(c2c14)C)cccc3)CCN(C)C
InChI:   InChI=1/C21H20N4S/c1-24(2)10-8-15-18-17-14(13-6-4-5-7-16(13)23-18)9-11-25(3)20(17)21-19(15)22-12-26-21/h4-7,9,11-12H,8,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.485 g/mol  logS: -4.76051  SlogP: 4.52227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557352  Sterimol/B1: 3.26456  Sterimol/B2: 3.3168  Sterimol/B3: 3.8111
  Sterimol/B4: 10.4471  Sterimol/L: 14.4469 
 
 Surface and Volume Properties
  Accessible surface: 584.24  Positive charged surface: 420.472  Negative charged surface: 152.698  Volume: 344.75
  Hydrophobic surface: 521.6  Hydrophilic surface: 62.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03076457
PUBCHEM-ZINC03796844