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COMGENEX-ZINC04931509

 MMsINC code: MMs01171221
Type: Neutral
Formula: C18H26ClN2O3S+
SMILES:   Clc1ccccc1C1SCCN1C(=O)C[NH+](C(C)C)CC(OCC)=O
InChI:   InChI=1/C18H25ClN2O3S/c1-4-24-17(23)12-20(13(2)3)11-16(22)21-9-10-25-18(21)14-7-5-6-8-15(14)19/h5-8,13,18H,4,9-12H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.936 g/mol  logS: -4.44406  SlogP: 1.8659  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138424  Sterimol/B1: 4.83962  Sterimol/B2: 4.84133  Sterimol/B3: 5.20557
  Sterimol/B4: 6.23702  Sterimol/L: 16.6567 
 
 Surface and Volume Properties
  Accessible surface: 653.363  Positive charged surface: 409.831  Negative charged surface: 243.532  Volume: 367.875
  Hydrophobic surface: 502.447  Hydrophilic surface: 150.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01171222
COMGENEX-ZINC04931509