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PUBCHEM-ZINC03729084

 MMsINC code: MMs03060114
Type: Neutral
Formula: C21H24N2S
SMILES:   s1c2c(cc1C(N1CCNCC1)c1ccc(cc1C)C)cccc2
InChI:   InChI=1/C21H24N2S/c1-15-7-8-18(16(2)13-15)21(23-11-9-22-10-12-23)20-14-17-5-3-4-6-19(17)24-20/h3-8,13-14,21-22H,9-12H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.503 g/mol  logS: -5.5412  SlogP: 4.60824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193285  Sterimol/B1: 2.44632  Sterimol/B2: 3.3035  Sterimol/B3: 5.3715
  Sterimol/B4: 10.3819  Sterimol/L: 14.2953 
 
 Surface and Volume Properties
  Accessible surface: 586.346  Positive charged surface: 387.233  Negative charged surface: 194.118  Volume: 344.25
  Hydrophobic surface: 553.678  Hydrophilic surface: 32.668
 
 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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Ions/Tautomers related molecules


MMs03060115
PUBCHEM-ZINC03729084