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PUBCHEM-ZINC03050948

 MMsINC code: MMs02986450
Type: Neutral
Formula: C18H24ClN3OS
SMILES:   Clc1cccc(NC(=S)N(C(C)c2occc2)CCN(C)C)c1C
InChI:   InChI=1/C18H24ClN3OS/c1-13-15(19)7-5-8-16(13)20-18(24)22(11-10-21(3)4)14(2)17-9-6-12-23-17/h5-9,12,14H,10-11H2,1-4H3,(H,20,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.929 g/mol  logS: -5.41511  SlogP: 4.65852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184624  Sterimol/B1: 3.10495  Sterimol/B2: 4.44998  Sterimol/B3: 6.08307
  Sterimol/B4: 6.14341  Sterimol/L: 15.9205 
 
 Surface and Volume Properties
  Accessible surface: 607.102  Positive charged surface: 370.805  Negative charged surface: 236.297  Volume: 351.875
  Hydrophobic surface: 551.742  Hydrophilic surface: 55.36
 
 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


MMs02986451
PUBCHEM-ZINC03050948