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PUBCHEM-ZINC03662288

 MMsINC code: MMs03036237
Type: Neutral
Formula: C20H28ClN3OS
SMILES:   Clc1cc(NC(=S)N(Cc2occc2)CCCN(CC)CC)c(cc1)C
InChI:   InChI=1/C20H28ClN3OS/c1-4-23(5-2)11-7-12-24(15-18-8-6-13-25-18)20(26)22-19-14-17(21)10-9-16(19)3/h6,8-10,13-14H,4-5,7,11-12,15H2,1-3H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.983 g/mol  logS: -5.94409  SlogP: 5.43872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105758  Sterimol/B1: 2.55388  Sterimol/B2: 3.7504  Sterimol/B3: 6.16074
  Sterimol/B4: 10.4811  Sterimol/L: 15.7252 
 
 Surface and Volume Properties
  Accessible surface: 687.947  Positive charged surface: 393.198  Negative charged surface: 294.748  Volume: 390.5
  Hydrophobic surface: 592.65  Hydrophilic surface: 95.297
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03036238
PUBCHEM-ZINC03662288