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PUBCHEM-ZINC03726149

 MMsINC code: MMs03058302
Type: Neutral
Formula: C17H21ClN2S
SMILES:   Clc1sc(cc1)C(N1CCNCC1)c1ccc(cc1)CC
InChI:   InChI=1/C17H21ClN2S/c1-2-13-3-5-14(6-4-13)17(15-7-8-16(18)21-15)20-11-9-19-10-12-20/h3-8,17,19H,2,9-12H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.888 g/mol  logS: -4.78137  SlogP: 4.05397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135677  Sterimol/B1: 3.80197  Sterimol/B2: 4.61663  Sterimol/B3: 5.40114
  Sterimol/B4: 7.11947  Sterimol/L: 14.5453 
 
 Surface and Volume Properties
  Accessible surface: 561.321  Positive charged surface: 352.426  Negative charged surface: 208.895  Volume: 312.375
  Hydrophobic surface: 505.241  Hydrophilic surface: 56.08
 
 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


MMs03058303
PUBCHEM-ZINC03726149