MMsINC Database Search


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MMsINC code: MMs00722347

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₃S

SMILES:

Clc1ccc(cc1NC(=S)NC(=O)CCCC)C(O)=O

InChI:

InChI=1/C13H15ClN2O3S/c1-2-3-4-11(17)16-13(20)15-10-7-8(12(18)19)5-6-9(10)14/h5-7H,2-4H2,1H3,(H,18,19)(H2,15,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.194 kcal/mol

Physical Properties
Molecular Weight: 314.793 g/mol	logS: -4.99372	SlogP: 3.0414	Reactive groups: 0

Topological Properties
Globularity: 0.0219907	Sterimol/B1: 2.56128	Sterimol/B2: 3.35151	Sterimol/B3: 3.72045
Sterimol/B4: 6.54423	Sterimol/L: 17.1849

Surface and Volume Properties
Accessible surface: 544.187	Positive charged surface: 307.798	Negative charged surface: 236.389	Volume: 273.625
Hydrophobic surface: 321.544	Hydrophilic surface: 222.643

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00722348
CHEMBRIDGE-ZINC02833591