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NCID-ZINC01755691

 MMsINC code: MMs02364481
Type: Neutral
Formula: C12H17N3O4S2
SMILES:   S(CC(NC(=O)\C=C\C1=CNC(=O)NC1=O)CO)CSC
InChI:   InChI=1/C12H17N3O4S2/c1-20-7-21-6-9(5-16)14-10(17)3-2-8-4-13-12(19)15-11(8)18/h2-4,9,16H,5-7H2,1H3,(H,14,17)(H2,13,15,18,19)/b3-2+/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.417 g/mol  logS: -2.58775  SlogP: -0.2033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079087  Sterimol/B1: 2.49998  Sterimol/B2: 2.56009  Sterimol/B3: 4.70953
  Sterimol/B4: 7.68986  Sterimol/L: 17.7373 
 
 Surface and Volume Properties
  Accessible surface: 576.824  Positive charged surface: 345.226  Negative charged surface: 231.599  Volume: 287
  Hydrophobic surface: 274.173  Hydrophilic surface: 302.651
 
 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.