MMsINC Database Search


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MMsINC code: MMs02772577

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₅S

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(cc2)C)
cc1

InChI:

InChI=1/C20H16ClN3O5S/c1-13-2-5-16(6-3-13)23-30(28,29)17-9-7-15(8-10-17)22-20(25)18-11-4-14(21)12-19(18)24(26)27/h2-12,23H,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.203 kcal/mol

Physical Properties
Molecular Weight: 445.883 g/mol	logS: -7.01515	SlogP: 4.60972	Reactive groups: 0

Topological Properties
Globularity: 0.0656031	Sterimol/B1: 2.20713	Sterimol/B2: 3.08204	Sterimol/B3: 4.53483
Sterimol/B4: 9.10587	Sterimol/L: 18.6955

Surface and Volume Properties
Accessible surface: 676.146	Positive charged surface: 296.855	Negative charged surface: 379.291	Volume: 368.875
Hydrophobic surface: 497.368	Hydrophilic surface: 178.778

Pharmacophoric Properties
Hydrogen bond donors: 2	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.