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PUBCHEM-ZINC03058384

 MMsINC code: MMs02987632
Type: Neutral
Formula: C19H28ClN3S
SMILES:   Clc1cccc(NC(=S)N2CCC(N(C)C3CCCC3)CC2)c1C
InChI:   InChI=1/C19H28ClN3S/c1-14-17(20)8-5-9-18(14)21-19(24)23-12-10-16(11-13-23)22(2)15-6-3-4-7-15/h5,8-9,15-16H,3-4,6-7,10-13H2,1-2H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.973 g/mol  logS: -5.07673  SlogP: 4.68402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545939  Sterimol/B1: 2.19712  Sterimol/B2: 3.18232  Sterimol/B3: 4.60554
  Sterimol/B4: 6.97806  Sterimol/L: 18.1511 
 
 Surface and Volume Properties
  Accessible surface: 616.582  Positive charged surface: 397.582  Negative charged surface: 219  Volume: 358.75
  Hydrophobic surface: 559.922  Hydrophilic surface: 56.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs02987633
PUBCHEM-ZINC03058384