MMsINC Database Search


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MMsINC code: MMs02548663

Type: Ionized
Formula: C₁₂H₆ClN₂O₂S-

SMILES:

Clc1ccsc1-c1[nH]c2c(n1)cc(cc2)C(=O)[O-]

InChI:

InChI=1/C12H7ClN2O2S/c13-7-3-4-18-10(7)11-14-8-2-1-6(12(16)17)5-9(8)15-11/h1-5H,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8771 kcal/mol

Physical Properties
Molecular Weight: 277.711 g/mol	logS: -5.07693	SlogP: 2.3083	Reactive groups: 0

Topological Properties
Globularity: 1.02966e-08	Sterimol/B1: 2.18466	Sterimol/B2: 2.18534	Sterimol/B3: 3.24958
Sterimol/B4: 5.82309	Sterimol/L: 14.9761

Surface and Volume Properties
Accessible surface: 448.723	Positive charged surface: 164.922	Negative charged surface: 283.8	Volume: 224.5
Hydrophobic surface: 331.224	Hydrophilic surface: 117.499

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02548662
OAKWOOD-ZINC04243007