MMsINC Database Search


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MMsINC code: MMs02963500

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₅S

SMILES:

Clc1ccc(S(=O)(=O)CCC(=O)Nc2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C15H13ClN2O5S/c16-11-4-6-14(7-5-11)24(22,23)9-8-15(19)17-12-2-1-3-13(10-12)18(20)21/h1-7,10H,8-9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0176 kcal/mol

Physical Properties
Molecular Weight: 368.797 g/mol	logS: -4.92844	SlogP: 3.0507	Reactive groups: 0

Topological Properties
Globularity: 0.0476444	Sterimol/B1: 2.55613	Sterimol/B2: 3.65739	Sterimol/B3: 4.25091
Sterimol/B4: 6.47018	Sterimol/L: 19.5438

Surface and Volume Properties
Accessible surface: 589.891	Positive charged surface: 239.196	Negative charged surface: 350.695	Volume: 302.125
Hydrophobic surface: 407.757	Hydrophilic surface: 182.134

Pharmacophoric Properties
Hydrogen bond donors: 1	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.