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NCID-ZINC01648888

 MMsINC code: MMs02288927
Type: Neutral
Formula: C10H11N3O5S2
SMILES:   s1nc(c2NC(=S)NC(=O)c12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C10H11N3O5S2/c14-1-2-5(15)6(16)7(18-2)3-4-8(20-13-3)9(17)12-10(19)11-4/h2,5-7,14-16H,1H2,(H2,11,12,17,19)/t2-,5-,6+,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.346 g/mol  logS: -1.83757  SlogP: -1.1672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145554  Sterimol/B1: 3.15548  Sterimol/B2: 4.48485  Sterimol/B3: 5.5126
  Sterimol/B4: 5.54163  Sterimol/L: 13.137 
 
 Surface and Volume Properties
  Accessible surface: 488.987  Positive charged surface: 299.422  Negative charged surface: 189.565  Volume: 242
  Hydrophobic surface: 156.802  Hydrophilic surface: 332.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.