MMsINC Database Search


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MMsINC code: MMs00692490

Type: Neutral
Formula: C₁₅H₁₀ClNO₄S

SMILES:

Clc1cc(ccc1OC)-c1oc(cc1)\C=C\1/SC(=O)NC/1=O

InChI:

InChI=1/C15H10ClNO4S/c1-20-12-4-2-8(6-10(12)16)11-5-3-9(21-11)7-13-14(18)17-15(19)22-13/h2-7H,1H3,(H,17,18,19)/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2959 kcal/mol

Physical Properties
Molecular Weight: 335.767 g/mol	logS: -6.02208	SlogP: 3.9325	Reactive groups: 0

Topological Properties
Globularity: 0.00341603	Sterimol/B1: 2.37455	Sterimol/B2: 2.37555	Sterimol/B3: 3.75105
Sterimol/B4: 7.21728	Sterimol/L: 15.8302

Surface and Volume Properties
Accessible surface: 533.303	Positive charged surface: 261.138	Negative charged surface: 272.165	Volume: 276.875
Hydrophobic surface: 365.435	Hydrophilic surface: 167.868

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.