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ENAMINE-ZINC01807261

 MMsINC code: MMs01244763
Type: Neutral
Formula: C19H15N5OS3
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)CSc1n2-c3c(Sc2nn1)cccc3
InChI:   InChI=1/C19H15N5OS3/c20-9-12-11-5-1-3-7-14(11)27-17(12)21-16(25)10-26-18-22-23-19-24(18)13-6-2-4-8-15(13)28-19/h2,4,6,8H,1,3,5,7,10H2,(H,21,25)

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Potential Energy
Epot(MMFF94)=94.1799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.561 g/mol  logS: -7.93136  SlogP: 4.27462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00722049  Sterimol/B1: 2.47225  Sterimol/B2: 2.93879  Sterimol/B3: 2.97336
  Sterimol/B4: 8.27685  Sterimol/L: 20.4011 
 
 Surface and Volume Properties
  Accessible surface: 659.687  Positive charged surface: 343.591  Negative charged surface: 316.096  Volume: 365.375
  Hydrophobic surface: 465.729  Hydrophilic surface: 193.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.