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NCID-ZINC05202924

 MMsINC code: MMs02448499
Type: Neutral
Formula: C14H19N3O5S2
SMILES:   S(CC(NC(=O)\C=C/C=1C(=O)NC(=O)NC=1C)C(OC)=O)CSC
InChI:   InChI=1/C14H19N3O5S2/c1-8-9(12(19)17-14(21)15-8)4-5-11(18)16-10(13(20)22-2)6-24-7-23-3/h4-5,10H,6-7H2,1-3H3,(H,16,18)(H2,15,17,19,21)/b5-4-/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=45.2127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.454 g/mol  logS: -3.50462  SlogP: 0.3675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162916  Sterimol/B1: 3.84327  Sterimol/B2: 5.32343  Sterimol/B3: 5.72455
  Sterimol/B4: 5.8581  Sterimol/L: 15.3694 
 
 Surface and Volume Properties
  Accessible surface: 630.768  Positive charged surface: 402.84  Negative charged surface: 227.928  Volume: 323.625
  Hydrophobic surface: 377.01  Hydrophilic surface: 253.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.