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ENAMINE-ZINC03336061

 MMsINC code: MMs01379851
Type: Neutral
Formula: C9H14NS+
SMILES:   S(C)c1ccc(cc1)C[NH2+]C
InChI:   InChI=1/C9H13NS/c1-10-7-8-3-5-9(11-2)6-4-8/h3-6,10H,7H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.284 g/mol  logS: -2.12239  SlogP: 1.3681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473416  Sterimol/B1: 3.02638  Sterimol/B2: 3.06065  Sterimol/B3: 3.26959
  Sterimol/B4: 4.27664  Sterimol/L: 13.6202 
 
 Surface and Volume Properties
  Accessible surface: 394.504  Positive charged surface: 270.483  Negative charged surface: 124.022  Volume: 180.5
  Hydrophobic surface: 292.872  Hydrophilic surface: 101.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01379852
ENAMINE-ZINC03336061