MMsINC Database Search


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MMsINC code: MMs03890805

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₃S₂

SMILES:

Clc1sc(cc1)\C=C\1/SC(=O)N(CC(=O)Nc2cc(ccc2)C)C/1=O

InChI:

InChI=1/C17H13ClN2O3S2/c1-10-3-2-4-11(7-10)19-15(21)9-20-16(22)13(25-17(20)23)8-12-5-6-14(18)24-12/h2-8H,9H2,1H3,(H,19,21)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5538 kcal/mol

Physical Properties
Molecular Weight: 392.887 g/mol	logS: -6.30724	SlogP: 4.38492	Reactive groups: 0

Topological Properties
Globularity: 0.0739406	Sterimol/B1: 3.25732	Sterimol/B2: 4.59438	Sterimol/B3: 4.77742
Sterimol/B4: 7.88168	Sterimol/L: 16.4188

Surface and Volume Properties
Accessible surface: 615.413	Positive charged surface: 275.468	Negative charged surface: 339.945	Volume: 328.5
Hydrophobic surface: 467.043	Hydrophilic surface: 148.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.