MMsINC Database Search


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MMsINC code: MMs01280407

Type: Neutral
Formula: C₁₄H₁₀ClN₃O₂S

SMILES:

Clc1ncc(cc1)C(=O)Nc1sc2cc(OC)ccc2n1

InChI:

InChI=1/C14H10ClN3O2S/c1-20-9-3-4-10-11(6-9)21-14(17-10)18-13(19)8-2-5-12(15)16-7-8/h2-7H,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7953 kcal/mol

Physical Properties
Molecular Weight: 319.772 g/mol	logS: -4.47951	SlogP: 3.6056	Reactive groups: 0

Topological Properties
Globularity: 0.00237972	Sterimol/B1: 2.37441	Sterimol/B2: 2.37568	Sterimol/B3: 3.34526
Sterimol/B4: 4.84328	Sterimol/L: 19.5802

Surface and Volume Properties
Accessible surface: 534.699	Positive charged surface: 278.82	Negative charged surface: 255.879	Volume: 270.75
Hydrophobic surface: 430.075	Hydrophilic surface: 104.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.