MMsINC Database Search


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MMsINC code: MMs01736402

Type: Neutral
Formula: C₁₀H₉ClN₂O₃S

SMILES:

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

InChI:

InChI=1/C10H9ClN2O3S/c1-5(14)12-10(17)13-8-4-6(9(15)16)2-3-7(8)11/h2-4H,1H3,(H,15,16)(H2,12,13,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.373 kcal/mol

Physical Properties
Molecular Weight: 272.712 g/mol	logS: -3.76151	SlogP: 1.8711	Reactive groups: 0

Topological Properties
Globularity: 0.0254998	Sterimol/B1: 2.62279	Sterimol/B2: 3.13349	Sterimol/B3: 3.98227
Sterimol/B4: 6.087	Sterimol/L: 13.6616

Surface and Volume Properties
Accessible surface: 455.524	Positive charged surface: 219.092	Negative charged surface: 236.432	Volume: 219.125
Hydrophobic surface: 244.531	Hydrophilic surface: 210.993

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

MMs01736403
IBS-ZINC00464648