MMsINC Database Search


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MMsINC code: MMs01369478

Type: Neutral
Formula: C₁₇H₁₂ClNO₄S

SMILES:

Clc1cc(NS(=O)(=O)c2cc3c(cc2)cccc3)c(cc1)C(O)=O

InChI:

InChI=1/C17H12ClNO4S/c18-13-6-8-15(17(20)21)16(10-13)19-24(22,23)14-7-5-11-3-1-2-4-12(11)9-14/h1-10,19H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4848 kcal/mol

Physical Properties
Molecular Weight: 361.805 g/mol	logS: -5.62829	SlogP: 3.9922	Reactive groups: 0

Topological Properties
Globularity: 0.244675	Sterimol/B1: 2.80494	Sterimol/B2: 5.34281	Sterimol/B3: 5.42246
Sterimol/B4: 6.45814	Sterimol/L: 12.7801

Surface and Volume Properties
Accessible surface: 534.331	Positive charged surface: 225.835	Negative charged surface: 300.106	Volume: 297.25
Hydrophobic surface: 378.938	Hydrophilic surface: 155.393

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01369479
ENAMINE-ZINC03319733