MMsINC Database Search


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MMsINC code: MMs02706685

Type: Neutral
Formula: C₁₄H₁₂ClNO₃S

SMILES:

Clc1ccc(cc1)C(=O)Nc1sc(cc1C(O)=O)CC

InChI:

InChI=1/C14H12ClNO3S/c1-2-10-7-11(14(18)19)13(20-10)16-12(17)8-3-5-9(15)6-4-8/h3-7H,2H2,1H3,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2728 kcal/mol

Physical Properties
Molecular Weight: 309.773 g/mol	logS: -4.53873	SlogP: 3.91437	Reactive groups: 0

Topological Properties
Globularity: 0.0185478	Sterimol/B1: 2.0738	Sterimol/B2: 2.61856	Sterimol/B3: 3.45804
Sterimol/B4: 7.42725	Sterimol/L: 16.821

Surface and Volume Properties
Accessible surface: 518.571	Positive charged surface: 257.841	Negative charged surface: 260.73	Volume: 267
Hydrophobic surface: 377.757	Hydrophilic surface: 140.814

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02706686
PUBCHEM-ZINC00570981