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ENAMINE-ZINC03448286

 MMsINC code: MMs01448756
Type: Neutral
Formula: C13H14N6OS2
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CSc1nc([nH]n1)N
InChI:   InChI=1/C13H14N6OS2/c14-12-17-13(19-18-12)21-5-8-15-10(20)9-6-3-1-2-4-7(6)22-11(9)16-8/h1-5H2,(H,15,16,20)(H3,14,17,18,19)

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Potential Energy
Epot(MMFF94)=28.8984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.428 g/mol  logS: -5.58387  SlogP: 1.89284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107896  Sterimol/B1: 2.54451  Sterimol/B2: 3.35703  Sterimol/B3: 4.07959
  Sterimol/B4: 4.74546  Sterimol/L: 18.7048 
 
 Surface and Volume Properties
  Accessible surface: 544.457  Positive charged surface: 360.288  Negative charged surface: 184.169  Volume: 281.875
  Hydrophobic surface: 267.169  Hydrophilic surface: 277.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.