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MMsINC code: MMs00453274

Type: Neutral
Formula: C₁₄H₁₉ClN₂O₃S

SMILES:

Clc1ccc(cc1)CCNC(=O)NC(CCSC)C(O)=O

InChI:

InChI=1/C14H19ClN2O3S/c1-21-9-7-12(13(18)19)17-14(20)16-8-6-10-2-4-11(15)5-3-10/h2-5,12H,6-9H2,1H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6423 kcal/mol

Physical Properties
Molecular Weight: 330.836 g/mol	logS: -3.35748	SlogP: 2.38797	Reactive groups: 1

Topological Properties
Globularity: 0.0387873	Sterimol/B1: 2.02042	Sterimol/B2: 3.38097	Sterimol/B3: 3.39152
Sterimol/B4: 9.0554	Sterimol/L: 18.3479

Surface and Volume Properties
Accessible surface: 604.919	Positive charged surface: 330.41	Negative charged surface: 274.509	Volume: 300
Hydrophobic surface: 422.156	Hydrophilic surface: 182.763

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00453275
AURORAFEINCHEMIE-ZINC02416789