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ENAMINE-ZINC00877602

 MMsINC code: MMs01235853
Type: Neutral
Formula: C20H20N4O2S2
SMILES:   s1c(nnc1SCC)NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H20N4O2S2/c1-2-27-20-24-23-19(28-20)22-17(25)13-16(14-9-5-3-6-10-14)21-18(26)15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H,21,26)(H,22,23,25)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=67.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.538 g/mol  logS: -7.06582  SlogP: 4.2455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653462  Sterimol/B1: 3.25313  Sterimol/B2: 4.37344  Sterimol/B3: 5.19609
  Sterimol/B4: 7.58923  Sterimol/L: 19.2638 
 
 Surface and Volume Properties
  Accessible surface: 712.176  Positive charged surface: 379.024  Negative charged surface: 333.151  Volume: 378.75
  Hydrophobic surface: 536.012  Hydrophilic surface: 176.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.