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PUBCHEM-ZINC06444950

 MMsINC code: MMs03735976
Type: Neutral
Formula: C19H17ClN6O3S2
SMILES:   Clc1ccc(cc1)Cn1c2c(nc1SCC(=O)Nc1sccn1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C19H17ClN6O3S2/c1-24-15-14(16(28)25(2)19(24)29)26(9-11-3-5-12(20)6-4-11)18(23-15)31-10-13(27)22-17-21-7-8-30-17/h3-8H,9-10H2,1-2H3,(H,21,22,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.969 g/mol  logS: -6.28146  SlogP: 3.6803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499669  Sterimol/B1: 2.39603  Sterimol/B2: 3.57207  Sterimol/B3: 4.78244
  Sterimol/B4: 11.7903  Sterimol/L: 18.6744 
 
 Surface and Volume Properties
  Accessible surface: 705.205  Positive charged surface: 425.869  Negative charged surface: 279.336  Volume: 397
  Hydrophobic surface: 522.603  Hydrophilic surface: 182.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.