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NCID-ZINC01751031

 MMsINC code: MMs02362137
Type: Neutral
Formula: C13H19N3O4S2
SMILES:   S(CC(NC(=O)\C=C\C=1C(=O)NC(=O)NC=1C)CO)CSC
InChI:   InChI=1/C13H19N3O4S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-22-7-21-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=30.9197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.444 g/mol  logS: -2.89391  SlogP: 0.1868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10461  Sterimol/B1: 2.11162  Sterimol/B2: 5.02815  Sterimol/B3: 5.23058
  Sterimol/B4: 6.06811  Sterimol/L: 17.2549 
 
 Surface and Volume Properties
  Accessible surface: 600.255  Positive charged surface: 366.53  Negative charged surface: 233.725  Volume: 304.25
  Hydrophobic surface: 304.672  Hydrophilic surface: 295.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.