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IFLAB-ZINC04078119

 MMsINC code: MMs02013568
Type: Neutral
Formula: C12H15N5O2S3
SMILES:   s1c(nnc1SCC(=O)Nc1sccn1)NC(=O)CC(C)C
InChI:   InChI=1/C12H15N5O2S3/c1-7(2)5-8(18)14-11-16-17-12(22-11)21-6-9(19)15-10-13-3-4-20-10/h3-4,7H,5-6H2,1-2H3,(H,13,15,19)(H,14,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.483 g/mol  logS: -5.85569  SlogP: 2.71  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104291  Sterimol/B1: 2.40053  Sterimol/B2: 2.45958  Sterimol/B3: 3.63951
  Sterimol/B4: 6.58057  Sterimol/L: 21.2482 
 
 Surface and Volume Properties
  Accessible surface: 598.306  Positive charged surface: 340.82  Negative charged surface: 257.486  Volume: 300.75
  Hydrophobic surface: 357.494  Hydrophilic surface: 240.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.