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MMsINC code: MMs02282620

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₂O₄S

SMILES:

Clc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCCc3cc(Cl)ccc23)cc1

InChI:

InChI=1/C15H12Cl2N2O4S/c16-11-3-5-13-10(8-11)2-1-7-18(13)24(22,23)15-6-4-12(17)9-14(15)19(20)21/h3-6,8-9H,1-2,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9031 kcal/mol

Physical Properties
Molecular Weight: 387.243 g/mol	logS: -5.76675	SlogP: 4.04307	Reactive groups: 0

Topological Properties
Globularity: 0.194208	Sterimol/B1: 3.19358	Sterimol/B2: 3.55324	Sterimol/B3: 5.54609
Sterimol/B4: 7.05468	Sterimol/L: 13.1548

Surface and Volume Properties
Accessible surface: 538.331	Positive charged surface: 206.88	Negative charged surface: 331.451	Volume: 300.375
Hydrophobic surface: 432.863	Hydrophilic surface: 105.468

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.