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ENAMINE-ZINC03533603

 MMsINC code: MMs01495049
Type: Neutral
Formula: C10H9N3OS
SMILES:   S(CC#N)c1[nH]c2cc(OC)ccc2n1
InChI:   InChI=1/C10H9N3OS/c1-14-7-2-3-8-9(6-7)13-10(12-8)15-5-4-11/h2-3,6H,5H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.268 g/mol  logS: -3.85547  SlogP: 2.18718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105289  Sterimol/B1: 2.37388  Sterimol/B2: 2.37655  Sterimol/B3: 3.61576
  Sterimol/B4: 4.2089  Sterimol/L: 16.253 
 
 Surface and Volume Properties
  Accessible surface: 433.312  Positive charged surface: 267.191  Negative charged surface: 166.12  Volume: 198.25
  Hydrophobic surface: 241.098  Hydrophilic surface: 192.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.