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ACROSORGANICS-ZINC01532775

 MMsINC code: MMs00009086
Type: Neutral
Formula: C14H21ClN2O3S
SMILES:   ClCC(=O)C(NS(=O)(=O)c1ccc(cc1)C)CCCCN
InChI:   InChI=1/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.852 g/mol  logS: -3.09008  SlogP: 1.57882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0647118  Sterimol/B1: 3.25578  Sterimol/B2: 3.7581  Sterimol/B3: 5.31915
  Sterimol/B4: 5.36136  Sterimol/L: 17.1547 
 
 Surface and Volume Properties
  Accessible surface: 560.229  Positive charged surface: 335.81  Negative charged surface: 224.419  Volume: 302.375
  Hydrophobic surface: 340.587  Hydrophilic surface: 219.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00009087
ACROSORGANICS-ZINC01532775