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OTAVA-ZINC01921744

 MMsINC code: MMs02567242
Type: Neutral
Formula: C10H11ClN4S
SMILES:   Clc1ccc(cc1)Cn1c(nnc1SC)N
InChI:   InChI=1/C10H11ClN4S/c1-16-10-14-13-9(12)15(10)6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H2,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.745 g/mol  logS: -4.32534  SlogP: 2.5503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113246  Sterimol/B1: 3.07713  Sterimol/B2: 3.18066  Sterimol/B3: 3.87052
  Sterimol/B4: 6.90271  Sterimol/L: 12.7542 
 
 Surface and Volume Properties
  Accessible surface: 442.872  Positive charged surface: 213.728  Negative charged surface: 229.143  Volume: 224
  Hydrophobic surface: 293.849  Hydrophilic surface: 149.023
 
 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.