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CHEMDIV-ZINC02481305

 MMsINC code: MMs00880137
Type: Neutral
Formula: C20H23N5O3S
SMILES:   S(CC(=O)NC(C(C)C)C(OC)=O)c1nc2n(c3c(c2nn1)cccc3)CC=C
InChI:   InChI=1/C20H23N5O3S/c1-5-10-25-14-9-7-6-8-13(14)17-18(25)22-20(24-23-17)29-11-15(26)21-16(12(2)3)19(27)28-4/h5-9,12,16H,1,10-11H2,2-4H3,(H,21,26)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=107.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.502 g/mol  logS: -6.47531  SlogP: 2.8378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371696  Sterimol/B1: 3.17428  Sterimol/B2: 3.77445  Sterimol/B3: 5.15836
  Sterimol/B4: 6.6366  Sterimol/L: 20.9548 
 
 Surface and Volume Properties
  Accessible surface: 702.685  Positive charged surface: 436.592  Negative charged surface: 260.661  Volume: 382.625
  Hydrophobic surface: 455.66  Hydrophilic surface: 247.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.