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PUBCHEM-ZINC05096805

 MMsINC code: MMs03199721
Type: Neutral
Formula: C13H20N4O2S
SMILES:   s1ccnc1NC(=O)CN(CC=C)C(=O)NCCCC
InChI:   InChI=1/C13H20N4O2S/c1-3-5-6-15-13(19)17(8-4-2)10-11(18)16-12-14-7-9-20-12/h4,7,9H,2-3,5-6,8,10H2,1H3,(H,15,19)(H,14,16,18)

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Potential Energy
Epot(MMFF94)=16.0858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.395 g/mol  logS: -2.50657  SlogP: 2.0793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569844  Sterimol/B1: 2.75908  Sterimol/B2: 3.32409  Sterimol/B3: 4.10807
  Sterimol/B4: 8.25889  Sterimol/L: 17.8128 
 
 Surface and Volume Properties
  Accessible surface: 576.425  Positive charged surface: 386.738  Negative charged surface: 189.687  Volume: 287.375
  Hydrophobic surface: 394.286  Hydrophilic surface: 182.139
 
 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.