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PUBCHEM-ZINC02780198

 MMsINC code: MMs02923777
Type: Neutral
Formula: C14H15N5O2S
SMILES:   s1c2N=C(N(NC(=O)c3n(ncc3)C)C(=O)c2cc1CC)C
InChI:   InChI=1/C14H15N5O2S/c1-4-9-7-10-13(22-9)16-8(2)19(14(10)21)17-12(20)11-5-6-15-18(11)3/h5-7H,4H2,1-3H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.373 g/mol  logS: -3.10835  SlogP: 2.25387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683755  Sterimol/B1: 2.88101  Sterimol/B2: 3.27346  Sterimol/B3: 3.77421
  Sterimol/B4: 6.83254  Sterimol/L: 16.5334 
 
 Surface and Volume Properties
  Accessible surface: 547.61  Positive charged surface: 342.958  Negative charged surface: 204.652  Volume: 284.875
  Hydrophobic surface: 420.607  Hydrophilic surface: 127.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.