MMsINC Database Search


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MMsINC code: MMs01365263

Type: Neutral
Formula: C₁₆H₁₄ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)N2c3c(CC2C)cccc3)cc1C(O)=O

InChI:

InChI=1/C16H14ClNO4S/c1-10-8-11-4-2-3-5-15(11)18(10)23(21,22)12-6-7-14(17)13(9-12)16(19)20/h2-7,9-10H,8H2,1H3,(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8831 kcal/mol

Physical Properties
Molecular Weight: 351.81 g/mol	logS: -4.33707	SlogP: 3.17807	Reactive groups: 0

Topological Properties
Globularity: 0.125196	Sterimol/B1: 2.5234	Sterimol/B2: 3.51985	Sterimol/B3: 4.77157
Sterimol/B4: 7.32234	Sterimol/L: 14.0259

Surface and Volume Properties
Accessible surface: 522.403	Positive charged surface: 255.891	Negative charged surface: 266.512	Volume: 294.125
Hydrophobic surface: 370.769	Hydrophilic surface: 151.634

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01365264
ENAMINE-ZINC03313238