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PUBCHEM-ZINC03636211

 MMsINC code: MMs03029893
Type: Neutral
Formula: C21H24N4O3S
SMILES:   S(\C(=C(\N(Cc1cnc(nc1N)C)C=O)/C)\CCO)\C=C\C(=O)c1ccccc1
InChI:   InChI=1/C21H24N4O3S/c1-15(25(14-27)13-18-12-23-16(2)24-21(18)22)20(8-10-26)29-11-9-19(28)17-6-4-3-5-7-17/h3-7,9,11-12,14,26H,8,10,13H2,1-2H3,(H2,22,23,24)/b11-9+,20-15-

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Potential Energy
Epot(MMFF94)=100.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -3.93595  SlogP: 3.33572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130867  Sterimol/B1: 2.41442  Sterimol/B2: 2.79356  Sterimol/B3: 5.8135
  Sterimol/B4: 12.2113  Sterimol/L: 17.4092 
 
 Surface and Volume Properties
  Accessible surface: 694.643  Positive charged surface: 420.044  Negative charged surface: 274.599  Volume: 397.5
  Hydrophobic surface: 463.242  Hydrophilic surface: 231.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.