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MMsINC code: MMs02320829

Type: Neutral
Formula: C₁₄H₂₀Cl₂N₂O₂S

SMILES:

ClCCN(CCCl)c1ccc(cc1)CSCC(N)C(O)=O

InChI:

InChI=1/C14H20Cl2N2O2S/c15-5-7-18(8-6-16)12-3-1-11(2-4-12)9-21-10-13(17)14(19)20/h1-4,13H,5-10,17H2,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9376 kcal/mol

Physical Properties
Molecular Weight: 351.298 g/mol	logS: -3.49549	SlogP: 2.8821	Reactive groups: 1

Topological Properties
Globularity: 0.0454156	Sterimol/B1: 3.26478	Sterimol/B2: 3.4419	Sterimol/B3: 3.8387
Sterimol/B4: 7.32984	Sterimol/L: 17.5422

Surface and Volume Properties
Accessible surface: 610.507	Positive charged surface: 333.433	Negative charged surface: 277.074	Volume: 315.375
Hydrophobic surface: 279.379	Hydrophilic surface: 331.128

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.