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PUBCHEM-ZINC05116827

 MMsINC code: MMs03204492
Type: Neutral
Formula: C9H11N5O2S
SMILES:   S(CCC(N)C(O)=O)c1ncnc2[nH]cnc12
InChI:   InChI=1/C9H11N5O2S/c10-5(9(15)16)1-2-17-8-6-7(12-3-11-6)13-4-14-8/h3-5H,1-2,10H2,(H,15,16)(H,11,12,13,14)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.286 g/mol  logS: -2.69357  SlogP: 0.247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377011  Sterimol/B1: 2.30177  Sterimol/B2: 2.8921  Sterimol/B3: 3.26725
  Sterimol/B4: 6.23801  Sterimol/L: 14.8438 
 
 Surface and Volume Properties
  Accessible surface: 453.315  Positive charged surface: 320.21  Negative charged surface: 133.104  Volume: 215.75
  Hydrophobic surface: 164.171  Hydrophilic surface: 289.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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.