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ACDBLOCKS-ZINC02534023

 MMsINC code: MMs00000622
Type: Neutral
Formula: C8H13N2S+
SMILES:   s1ccnc1C1[NH2+]CCCC1
InChI:   InChI=1/C8H12N2S/c1-2-4-9-7(3-1)8-10-5-6-11-8/h5-7,9H,1-4H2/p+1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.272 g/mol  logS: -0.55659  SlogP: 1.027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129515  Sterimol/B1: 2.41256  Sterimol/B2: 3.61174  Sterimol/B3: 3.73918
  Sterimol/B4: 4.19419  Sterimol/L: 11.4518 
 
 Surface and Volume Properties
  Accessible surface: 356.641  Positive charged surface: 262.765  Negative charged surface: 93.8754  Volume: 169
  Hydrophobic surface: 303.776  Hydrophilic surface: 52.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00000623
ACDBLOCKS-ZINC02534023