MMsINC Database Search


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MMsINC code: MMs01323769

Type: Neutral
Formula: C₁₆H₁₄ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)N2Cc3c(CC2C(O)=O)cccc3)cc1

InChI:

InChI=1/C16H14ClNO4S/c17-13-5-7-14(8-6-13)23(21,22)18-10-12-4-2-1-3-11(12)9-15(18)16(19)20/h1-8,15H,9-10H2,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5197 kcal/mol

Physical Properties
Molecular Weight: 351.81 g/mol	logS: -3.98034	SlogP: 2.80657	Reactive groups: 0

Topological Properties
Globularity: 0.323802	Sterimol/B1: 2.84175	Sterimol/B2: 4.47995	Sterimol/B3: 5.9495
Sterimol/B4: 7.225	Sterimol/L: 12.0346

Surface and Volume Properties
Accessible surface: 521.884	Positive charged surface: 246.118	Negative charged surface: 275.766	Volume: 291
Hydrophobic surface: 401.42	Hydrophilic surface: 120.464

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

MMs01323770
ENAMINE-ZINC03239278