MMsINC Database Search


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MMsINC code: MMs03778059

Type: Ionized
Formula: C₁₅H₁₁ClNO₃S-

SMILES:

Clc1ccc(SC(NC(=O)c2ccccc2)C(=O)[O-])cc1

InChI:

InChI=1/C15H12ClNO3S/c16-11-6-8-12(9-7-11)21-14(15(19)20)17-13(18)10-4-2-1-3-5-10/h1-9,14H,(H,17,18)(H,19,20)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0676 kcal/mol

Physical Properties
Molecular Weight: 320.776 g/mol	logS: -5.21806	SlogP: 1.9381	Reactive groups: 0

Topological Properties
Globularity: 0.0475069	Sterimol/B1: 3.09943	Sterimol/B2: 3.3764	Sterimol/B3: 3.87843
Sterimol/B4: 6.27599	Sterimol/L: 16.2479

Surface and Volume Properties
Accessible surface: 526.969	Positive charged surface: 211.174	Negative charged surface: 315.795	Volume: 280
Hydrophobic surface: 392.722	Hydrophilic surface: 134.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03778058
PUBCHEM-ZINC06514655