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CHEMBLOCK-ZINC00463140

 MMsINC code: MMs00504730
Type: Tautomer
Formula: C12H14N4S2
SMILES:   S1c2c(-n3c1nnc3SCCN(C)C)cccc2
InChI:   InChI=1/C12H14N4S2/c1-15(2)7-8-17-11-13-14-12-16(11)9-5-3-4-6-10(9)18-12/h3-6H,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.404 g/mol  logS: -4.42807  SlogP: 2.3856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236764  Sterimol/B1: 2.37812  Sterimol/B2: 3.75469  Sterimol/B3: 4.31774
  Sterimol/B4: 5.28101  Sterimol/L: 15.8457 
 
 Surface and Volume Properties
  Accessible surface: 496.5  Positive charged surface: 302.887  Negative charged surface: 193.613  Volume: 254.625
  Hydrophobic surface: 399.359  Hydrophilic surface: 97.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00504729
CHEMBLOCK-ZINC00463140