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ACDBLOCKS-ZINC03732430

 MMsINC code: MMs00001520
Type: Tautomer
Formula: C7H10N2S
SMILES:   s1ccnc1C1NCCC1
InChI:   InChI=1/C7H10N2S/c1-2-6(8-3-1)7-9-4-5-10-7/h4-6,8H,1-3H2/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.237 g/mol  logS: -0.37921  SlogP: 1.6631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143934  Sterimol/B1: 2.32599  Sterimol/B2: 2.61396  Sterimol/B3: 3.55176
  Sterimol/B4: 4.34767  Sterimol/L: 10.6876 
 
 Surface and Volume Properties
  Accessible surface: 337.676  Positive charged surface: 231.001  Negative charged surface: 106.676  Volume: 147.875
  Hydrophobic surface: 306.828  Hydrophilic surface: 30.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00001519
ACDBLOCKS-ZINC03732430