MMsINC Database Search


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MMsINC code: MMs01396193

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₃S

SMILES:

Clc1ncc(cc1)C(=O)Nc1scc(n1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H14ClN3O3S/c1-23-13-5-3-10(7-14(13)24-2)12-9-25-17(20-12)21-16(22)11-4-6-15(18)19-8-11/h3-9H,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1252 kcal/mol

Physical Properties
Molecular Weight: 375.836 g/mol	logS: -5.10959	SlogP: 4.128	Reactive groups: 0

Topological Properties
Globularity: 0.00381807	Sterimol/B1: 2.38729	Sterimol/B2: 2.62159	Sterimol/B3: 4.57514
Sterimol/B4: 6.15516	Sterimol/L: 20.4988

Surface and Volume Properties
Accessible surface: 625.367	Positive charged surface: 362.18	Negative charged surface: 263.186	Volume: 324.25
Hydrophobic surface: 520.852	Hydrophilic surface: 104.515

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.