MMsINC Database Search


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MMsINC code: MMs02992885

Type: Neutral
Formula: C₁₈H₁₄ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)N(C(=O)C)c2c3c(cccc3)c(O)cc2)cc1

InChI:

InChI=1/C18H14ClNO4S/c1-12(21)20(25(23,24)14-8-6-13(19)7-9-14)17-10-11-18(22)16-5-3-2-4-15(16)17/h2-11,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6294 kcal/mol

Physical Properties
Molecular Weight: 375.832 g/mol	logS: -5.78551	SlogP: 3.9406	Reactive groups: 0

Topological Properties
Globularity: 0.187548	Sterimol/B1: 2.40615	Sterimol/B2: 2.42104	Sterimol/B3: 6.33129
Sterimol/B4: 8.05231	Sterimol/L: 14.025

Surface and Volume Properties
Accessible surface: 537.81	Positive charged surface: 239.802	Negative charged surface: 294.059	Volume: 315.5
Hydrophobic surface: 414.883	Hydrophilic surface: 122.927

Pharmacophoric Properties
Hydrogen bond donors: 1	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.