MMsINC Database Search


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MMsINC code: MMs00730676

Type: Neutral
Formula: C₁₅H₁₂ClNO₃S

SMILES:

Clc1c2c(sc1C(=O)NCc1occc1)cc(OC)cc2

InChI:

InChI=1/C15H12ClNO3S/c1-19-9-4-5-11-12(7-9)21-14(13(11)16)15(18)17-8-10-3-2-6-20-10/h2-7H,8H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8662 kcal/mol

Physical Properties
Molecular Weight: 321.784 g/mol	logS: -5.4885	SlogP: 4.3527	Reactive groups: 0

Topological Properties
Globularity: 0.0201943	Sterimol/B1: 2.76329	Sterimol/B2: 3.05886	Sterimol/B3: 3.43788
Sterimol/B4: 6.56743	Sterimol/L: 17.379

Surface and Volume Properties
Accessible surface: 541.006	Positive charged surface: 273.266	Negative charged surface: 262.331	Volume: 278.625
Hydrophobic surface: 473.077	Hydrophilic surface: 67.929

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.