MMsINC Database Search


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MMsINC code: MMs01465043

Type: Neutral
Formula: C₁₆H₁₂ClNO₃S

SMILES:

Clc1ccc(OCCOC(=O)c2cc3scnc3cc2)cc1

InChI:

InChI=1/C16H12ClNO3S/c17-12-2-4-13(5-3-12)20-7-8-21-16(19)11-1-6-14-15(9-11)22-10-18-14/h1-6,9-10H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.266 kcal/mol

Physical Properties
Molecular Weight: 333.795 g/mol	logS: -5.03073	SlogP: 4.1855	Reactive groups: 0

Topological Properties
Globularity: 0.0354142	Sterimol/B1: 2.29101	Sterimol/B2: 3.05758	Sterimol/B3: 4.34748
Sterimol/B4: 5.75295	Sterimol/L: 18.9863

Surface and Volume Properties
Accessible surface: 572.741	Positive charged surface: 294.495	Negative charged surface: 278.247	Volume: 288.375
Hydrophobic surface: 475.247	Hydrophilic surface: 97.494

Pharmacophoric Properties
Hydrogen bond donors: 0	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.