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NCID-ZINC05742938

 MMsINC code: MMs02493799
Type: Neutral
Formula: C18H18N4S2
SMILES:   S(Cc1c2c3c(cccc3CSC(N)=N)ccc2ccc1)C(N)=N
InChI:   InChI=1/C18H18N4S2/c19-17(20)23-9-13-5-1-3-11-7-8-12-4-2-6-14(10-24-18(21)22)16(12)15(11)13/h1-8H,9-10H2,(H3,19,20)(H3,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.502 g/mol  logS: -8.14208  SlogP: 4.77914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.620793  Sterimol/B1: 3.83316  Sterimol/B2: 5.02386  Sterimol/B3: 7.04861
  Sterimol/B4: 8.2966  Sterimol/L: 13.3164 
 
 Surface and Volume Properties
  Accessible surface: 590.044  Positive charged surface: 348.258  Negative charged surface: 234.29  Volume: 328.625
  Hydrophobic surface: 295.037  Hydrophilic surface: 295.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.