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PUBCHEM-ZINC06692916

 MMsINC code: MMs03840602
Type: Neutral
Formula: C13H20N4O2S
SMILES:   s1ccnc1NC(=O)CN(CC=C)C(=O)NC(C)(C)C
InChI:   InChI=1/C13H20N4O2S/c1-5-7-17(12(19)16-13(2,3)4)9-10(18)15-11-14-6-8-20-11/h5-6,8H,1,7,9H2,2-4H3,(H,16,19)(H,14,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.395 g/mol  logS: -2.444  SlogP: 2.0777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973638  Sterimol/B1: 2.17223  Sterimol/B2: 3.72265  Sterimol/B3: 4.91733
  Sterimol/B4: 7.79371  Sterimol/L: 15.4498 
 
 Surface and Volume Properties
  Accessible surface: 546.022  Positive charged surface: 348.031  Negative charged surface: 197.991  Volume: 284
  Hydrophobic surface: 357.897  Hydrophilic surface: 188.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.