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ENAMINE-ZINC05017471

 MMsINC code: MMs01575226
Type: Neutral
Formula: C11H13N5O2S2
SMILES:   s1cccc1-c1nc(SC(C(=O)NC(=O)NC)C)[nH]n1
InChI:   InChI=1/C11H13N5O2S2/c1-6(9(17)14-10(18)12-2)20-11-13-8(15-16-11)7-4-3-5-19-7/h3-6H,1-2H3,(H,13,15,16)(H2,12,14,17,18)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.39 g/mol  logS: -4.64304  SlogP: 1.4694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264417  Sterimol/B1: 2.27615  Sterimol/B2: 4.10891  Sterimol/B3: 4.83884
  Sterimol/B4: 5.36735  Sterimol/L: 17.4871 
 
 Surface and Volume Properties
  Accessible surface: 537.618  Positive charged surface: 320.64  Negative charged surface: 216.978  Volume: 265.5
  Hydrophobic surface: 306.528  Hydrophilic surface: 231.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.