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CHEMBRIDGE-ZINC04657622

 MMsINC code: MMs00774961
Type: Ionized
Formula: C12H20NOS+
SMILES:   S(C)c1ccc(cc1)C[NH2+]C(CC)CO
InChI:   InChI=1/C12H19NOS/c1-3-11(9-14)13-8-10-4-6-12(15-2)7-5-10/h4-7,11,13-14H,3,8-9H2,1-2H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.364 g/mol  logS: -2.44883  SlogP: 1.5092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892946  Sterimol/B1: 2.62052  Sterimol/B2: 3.48275  Sterimol/B3: 4.14161
  Sterimol/B4: 4.80127  Sterimol/L: 15.3647 
 
 Surface and Volume Properties
  Accessible surface: 488.443  Positive charged surface: 326.447  Negative charged surface: 161.995  Volume: 239.875
  Hydrophobic surface: 364.206  Hydrophilic surface: 124.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00774960
CHEMBRIDGE-ZINC04657622