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ENAMINE-ZINC03242613

 MMsINC code: MMs01325734
Type: Neutral
Formula: C16H18Cl2N2O2S
SMILES:   Clc1c2c(sc1C(=O)NCCCN1CCOCC1)cc(Cl)cc2
InChI:   InChI=1/C16H18Cl2N2O2S/c17-11-2-3-12-13(10-11)23-15(14(12)18)16(21)19-4-1-5-20-6-8-22-9-7-20/h2-3,10H,1,4-9H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=55.6217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.304 g/mol  logS: -5.04408  SlogP: 3.6602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187809  Sterimol/B1: 3.13546  Sterimol/B2: 3.23452  Sterimol/B3: 4.57763
  Sterimol/B4: 5.21984  Sterimol/L: 19.6826 
 
 Surface and Volume Properties
  Accessible surface: 612.515  Positive charged surface: 356.031  Negative charged surface: 250.949  Volume: 323.25
  Hydrophobic surface: 559.255  Hydrophilic surface: 53.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01325735
ENAMINE-ZINC03242613