MMsINC Database Search


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MMsINC code: MMs00534733

Type: Neutral
Formula: C₁₇H₁₄ClNO₃S

SMILES:

Clc1cc(S(Oc2c3nc(ccc3ccc2)C)(=O)=O)c(cc1)C

InChI:

InChI=1/C17H14ClNO3S/c1-11-6-9-14(18)10-16(11)23(20,21)22-15-5-3-4-13-8-7-12(2)19-17(13)15/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9366 kcal/mol

Physical Properties
Molecular Weight: 347.822 g/mol	logS: -5.2789	SlogP: 4.27274	Reactive groups: 0

Topological Properties
Globularity: 0.125411	Sterimol/B1: 2.12275	Sterimol/B2: 2.26932	Sterimol/B3: 5.21075
Sterimol/B4: 7.58008	Sterimol/L: 14.1789

Surface and Volume Properties
Accessible surface: 542.109	Positive charged surface: 248.558	Negative charged surface: 288.42	Volume: 297.5
Hydrophobic surface: 481.104	Hydrophilic surface: 61.005

Pharmacophoric Properties
Hydrogen bond donors: 0	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.