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ENAMINE-ZINC04935276

 MMsINC code: MMs01566922
Type: Neutral
Formula: C18H22N4O3S2
SMILES:   s1c2CC(CCc2c2c1N=C(SCC(=O)N1CCNC1=O)N(CC)C2=O)C
InChI:   InChI=1/C18H22N4O3S2/c1-3-21-16(24)14-11-5-4-10(2)8-12(11)27-15(14)20-18(21)26-9-13(23)22-7-6-19-17(22)25/h10H,3-9H2,1-2H3,(H,19,25)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=22.0031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.531 g/mol  logS: -5.4735  SlogP: 2.62104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216752  Sterimol/B1: 2.05344  Sterimol/B2: 2.53563  Sterimol/B3: 3.96766
  Sterimol/B4: 9.42076  Sterimol/L: 18.6917 
 
 Surface and Volume Properties
  Accessible surface: 652.203  Positive charged surface: 457.963  Negative charged surface: 194.24  Volume: 359.25
  Hydrophobic surface: 451.919  Hydrophilic surface: 200.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.