MMsINC Database Search


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MMsINC code: MMs02754831

Type: Ionized
Formula: C₁₇H₁₀Cl₂NO₂S-

SMILES:

Clc1c2c(nc(cc2C(=O)[O-])-c2ccc(SC)cc2)c(Cl)cc1

InChI:

InChI=1/C17H11Cl2NO2S/c1-23-10-4-2-9(3-5-10)14-8-11(17(21)22)15-12(18)6-7-13(19)16(15)20-14/h2-8H,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5727 kcal/mol

Physical Properties
Molecular Weight: 363.244 g/mol	logS: -7.08843	SlogP: 4.294	Reactive groups: 0

Topological Properties
Globularity: 0.0216391	Sterimol/B1: 2.93962	Sterimol/B2: 3.29314	Sterimol/B3: 5.18249
Sterimol/B4: 5.88681	Sterimol/L: 16.7966

Surface and Volume Properties
Accessible surface: 558.683	Positive charged surface: 196.194	Negative charged surface: 352.593	Volume: 306
Hydrophobic surface: 424.337	Hydrophilic surface: 134.346

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02754830
PUBCHEM-ZINC01004355