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ENAMINE-ZINC03515311

 MMsINC code: MMs01485736
Type: Neutral
Formula: C13H15N5O2S2
SMILES:   s1c(nnc1SCC(=O)NC(=O)NC)NCc1ccccc1
InChI:   InChI=1/C13H15N5O2S2/c1-14-11(20)16-10(19)8-21-13-18-17-12(22-13)15-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,15,17)(H2,14,16,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.428 g/mol  logS: -4.91169  SlogP: 1.9643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210069  Sterimol/B1: 2.62515  Sterimol/B2: 3.61725  Sterimol/B3: 3.62173
  Sterimol/B4: 4.7705  Sterimol/L: 22.1512 
 
 Surface and Volume Properties
  Accessible surface: 604.185  Positive charged surface: 361.642  Negative charged surface: 242.543  Volume: 297.75
  Hydrophobic surface: 383.547  Hydrophilic surface: 220.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.