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ACDBLOCKS-ZINC02534013

 MMsINC code: MMs00000607
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6073 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: 0.141906  Sterimol/B1: 2.40893  Sterimol/B2: 3.21854  Sterimol/B3: 3.56446
  Sterimol/B4: 4.58717  Sterimol/L: 10.834 
 
 Surface and Volume Properties
  Accessible surface: 339.815  Positive charged surface: 233.93  Negative charged surface: 105.885  Volume: 147.75
  Hydrophobic surface: 302.913  Hydrophilic surface: 36.902
 
 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:


MMs00000606
ACDBLOCKS-ZINC02534013