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CHEMBRIDGE-ZINC00943763

 MMsINC code: MMs00646664
Type: Neutral
Formula: C18H20N4O3S
SMILES:   s1c(nnc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O)CC(C)C)CC
InChI:   InChI=1/C18H20N4O3S/c1-4-14-20-21-18(26-14)19-15(23)13(9-10(2)3)22-16(24)11-7-5-6-8-12(11)17(22)25/h5-8,10,13H,4,9H2,1-3H3,(H,19,21,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=60.9985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.449 g/mol  logS: -5.62285  SlogP: 2.74987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866248  Sterimol/B1: 3.03356  Sterimol/B2: 4.59311  Sterimol/B3: 5.08432
  Sterimol/B4: 6.75049  Sterimol/L: 17.6245 
 
 Surface and Volume Properties
  Accessible surface: 632.239  Positive charged surface: 357.939  Negative charged surface: 274.3  Volume: 340
  Hydrophobic surface: 435.416  Hydrophilic surface: 196.823
 
 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.