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PUBCHEM-ZINC03047151

 MMsINC code: MMs02985716
Type: Neutral
Formula: C18H24ClN3OS
SMILES:   Clc1cc(ccc1NC(=S)N(C(C)c1occc1)CCN(C)C)C
InChI:   InChI=1/C18H24ClN3OS/c1-13-7-8-16(15(19)12-13)20-18(24)22(10-9-21(3)4)14(2)17-6-5-11-23-17/h5-8,11-12,14H,9-10H2,1-4H3,(H,20,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.929 g/mol  logS: -5.72856  SlogP: 4.65852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146805  Sterimol/B1: 3.06548  Sterimol/B2: 4.45355  Sterimol/B3: 4.73308
  Sterimol/B4: 7.15527  Sterimol/L: 15.9924 
 
 Surface and Volume Properties
  Accessible surface: 619.954  Positive charged surface: 390.058  Negative charged surface: 229.896  Volume: 351
  Hydrophobic surface: 564.665  Hydrophilic surface: 55.289
 
 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


MMs02985717
PUBCHEM-ZINC03047151