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COMGENEX-ZINC06676278

 MMsINC code: MMs01178652
Type: Neutral
Formula: C12H14N4O3S
SMILES:   s1ccnc1CN(C(=O)C=1NC(=O)NC(=O)C=1)C(C)C
InChI:   InChI=1/C12H14N4O3S/c1-7(2)16(6-10-13-3-4-20-10)11(18)8-5-9(17)15-12(19)14-8/h3-5,7H,6H2,1-2H3,(H2,14,15,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.335 g/mol  logS: -1.9022  SlogP: 0.8698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192677  Sterimol/B1: 2.14077  Sterimol/B2: 3.11241  Sterimol/B3: 4.43303
  Sterimol/B4: 6.84851  Sterimol/L: 12.7003 
 
 Surface and Volume Properties
  Accessible surface: 461.505  Positive charged surface: 257.918  Negative charged surface: 203.587  Volume: 250
  Hydrophobic surface: 262.952  Hydrophilic surface: 198.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.