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CHEMDIV-ZINC02932643

 MMsINC code: MMs00893657
Type: Neutral
Formula: C18H16N6O2S2
SMILES:   s1c2c(N=C(SCC(=O)Nc3n[nH]c(c3)C)N(Cc3ncccc3)C2=O)cc1
InChI:   InChI=1/C18H16N6O2S2/c1-11-8-14(23-22-11)21-15(25)10-28-18-20-13-5-7-27-16(13)17(26)24(18)9-12-4-2-3-6-19-12/h2-8H,9-10H2,1H3,(H2,21,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.498 g/mol  logS: -4.65977  SlogP: 3.45642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486917  Sterimol/B1: 3.36836  Sterimol/B2: 4.15796  Sterimol/B3: 4.83599
  Sterimol/B4: 8.28328  Sterimol/L: 17.2921 
 
 Surface and Volume Properties
  Accessible surface: 661.213  Positive charged surface: 387.567  Negative charged surface: 273.645  Volume: 357.125
  Hydrophobic surface: 471.17  Hydrophilic surface: 190.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.