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NCID-ZINC05566164

 MMsINC code: MMs02475383
Type: Neutral
Formula: C20H25ClN2O2S
SMILES:   Clc1ccccc1/C(=N/OCC(O)CNCCSCc1ccccc1)/C
InChI:   InChI=1/C20H25ClN2O2S/c1-16(19-9-5-6-10-20(19)21)23-25-14-18(24)13-22-11-12-26-15-17-7-3-2-4-8-17/h2-10,18,22,24H,11-15H2,1H3/b23-16-/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=96.6432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.951 g/mol  logS: -4.98317  SlogP: 4.2309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319186  Sterimol/B1: 2.3315  Sterimol/B2: 3.18775  Sterimol/B3: 4.75461
  Sterimol/B4: 7.63041  Sterimol/L: 22.3531 
 
 Surface and Volume Properties
  Accessible surface: 736.459  Positive charged surface: 455.304  Negative charged surface: 281.155  Volume: 385
  Hydrophobic surface: 627.907  Hydrophilic surface: 108.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02475384
NCID-ZINC05566164