MMsINC Database Search


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MMsINC code: MMs02194681

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₅S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2)cc1C(=O)Nc1ccc(cc1)
C

InChI:

InChI=1/C20H16ClN3O5S/c1-13-5-7-14(8-6-13)22-20(25)18-12-17(9-10-19(18)21)30(28,29)23-15-3-2-4-16(11-15)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)=104.06 kcal/mol

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

Topological Properties
Globularity: 0.0965419	Sterimol/B1: 3.78143	Sterimol/B2: 4.84146	Sterimol/B3: 5.81061
Sterimol/B4: 6.28844	Sterimol/L: 18.4072

Surface and Volume Properties
Accessible surface: 669.267	Positive charged surface: 292.618	Negative charged surface: 376.65	Volume: 368.125
Hydrophobic surface: 477.729	Hydrophilic surface: 191.538

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.