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CHEMDIV-ZINC04192661

 MMsINC code: MMs00931839
Type: Neutral
Formula: C20H24N4O3S
SMILES:   s1c2N=C(N(CC(=O)Nc3ccc(N(C)C)cc3)C(=O)c2c(C)c1OCC)C
InChI:   InChI=1/C20H24N4O3S/c1-6-27-20-12(2)17-18(28-20)21-13(3)24(19(17)26)11-16(25)22-14-7-9-15(10-8-14)23(4)5/h7-10H,6,11H2,1-5H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=92.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.503 g/mol  logS: -4.83099  SlogP: 3.66562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542895  Sterimol/B1: 2.75327  Sterimol/B2: 3.68722  Sterimol/B3: 4.79911
  Sterimol/B4: 7.95771  Sterimol/L: 20.8437 
 
 Surface and Volume Properties
  Accessible surface: 687.204  Positive charged surface: 476.911  Negative charged surface: 210.294  Volume: 379.125
  Hydrophobic surface: 581.647  Hydrophilic surface: 105.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.