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CHEMBRIDGE-ZINC04657622

 MMsINC code: MMs00774960
Type: Neutral
Formula: C12H19NOS
SMILES:   S(C)c1ccc(cc1)CNC(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/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.356 g/mol  logS: -2.47322  SlogP: 2.5354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620544  Sterimol/B1: 2.89321  Sterimol/B2: 3.19628  Sterimol/B3: 3.94768
  Sterimol/B4: 4.73064  Sterimol/L: 15.4689 
 
 Surface and Volume Properties
  Accessible surface: 471.33  Positive charged surface: 308.994  Negative charged surface: 162.336  Volume: 235.625
  Hydrophobic surface: 344.884  Hydrophilic surface: 126.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs00774961
CHEMBRIDGE-ZINC04657622