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NANOSIN-ZINC00187909

 MMsINC code: MMs02190384
Type: Neutral
Formula: C10H8N2O3S
SMILES:   S=C1NC(=O)/C(/N1)=C\c1cc(O)c(O)cc1
InChI:   InChI=1/C10H8N2O3S/c13-7-2-1-5(4-8(7)14)3-6-9(15)12-10(16)11-6/h1-4,13-14H,(H2,11,12,15,16)/b6-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.251 g/mol  logS: -2.99081  SlogP: 0.443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357203  Sterimol/B1: 2.097  Sterimol/B2: 3.13687  Sterimol/B3: 3.28786
  Sterimol/B4: 4.5814  Sterimol/L: 14.1672 
 
 Surface and Volume Properties
  Accessible surface: 414.467  Positive charged surface: 221.987  Negative charged surface: 192.48  Volume: 196.125
  Hydrophobic surface: 143.087  Hydrophilic surface: 271.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.