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IFLAB-ZINC00383016

 MMsINC code: MMs01978335
Type: Neutral
Formula: C16H13N3S2
SMILES:   s1c2ncnc(Sc3c4c([nH]c3)cccc4)c2c(C)c1C
InChI:   InChI=1/C16H13N3S2/c1-9-10(2)20-15-14(9)16(19-8-18-15)21-13-7-17-12-6-4-3-5-11(12)13/h3-8,17H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.433 g/mol  logS: -6.47295  SlogP: 4.94064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129541  Sterimol/B1: 2.71045  Sterimol/B2: 3.31292  Sterimol/B3: 4.87846
  Sterimol/B4: 5.72878  Sterimol/L: 15.0808 
 
 Surface and Volume Properties
  Accessible surface: 517.393  Positive charged surface: 283.688  Negative charged surface: 225.817  Volume: 283.5
  Hydrophobic surface: 409.234  Hydrophilic surface: 108.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.