MMsINC Database Search


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MMsINC code: MMs00065704

Type: Neutral
Formula: C₉H₇ClN₂O₂S

SMILES:

Clc1cc2oc(SCC(=O)N)nc2cc1

InChI:

InChI=1/C9H7ClN2O2S/c10-5-1-2-6-7(3-5)14-9(12-6)15-4-8(11)13/h1-3H,4H2,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9268 kcal/mol

Physical Properties
Molecular Weight: 242.686 g/mol	logS: -4.65088	SlogP: 2.0586	Reactive groups: 0

Topological Properties
Globularity: 0.00569581	Sterimol/B1: 2.37335	Sterimol/B2: 2.37674	Sterimol/B3: 2.72618
Sterimol/B4: 5.02467	Sterimol/L: 15.3708

Surface and Volume Properties
Accessible surface: 425.055	Positive charged surface: 202.669	Negative charged surface: 222.385	Volume: 197.125
Hydrophobic surface: 232.244	Hydrophilic surface: 192.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.