MMsINC Database Search


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MMsINC code: MMs00770635

Type: Neutral
Formula: C₁₆H₁₄ClNO₃S

SMILES:

Clc1ccc(cc1)CSCC(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H14ClNO3S/c17-13-5-1-11(2-6-13)9-22-10-15(19)18-14-7-3-12(4-8-14)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6191 kcal/mol

Physical Properties
Molecular Weight: 335.811 g/mol	logS: -5.05044	SlogP: 4.1765	Reactive groups: 0

Topological Properties
Globularity: 0.0346023	Sterimol/B1: 2.45948	Sterimol/B2: 3.66097	Sterimol/B3: 4.66747
Sterimol/B4: 4.94823	Sterimol/L: 19.8776

Surface and Volume Properties
Accessible surface: 587.194	Positive charged surface: 304.052	Negative charged surface: 283.142	Volume: 297
Hydrophobic surface: 411.862	Hydrophilic surface: 175.332

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

MMs00770636
CHEMBRIDGE-ZINC04523769