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MMsINC code: MMs03449457

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄S

SMILES:

Clc1cc([N+](=O)[O-])c(S(=O)(=O)c2c3NCCCc3c(cc2)C)cc1

InChI:

InChI=1/C16H15ClN2O4S/c1-10-4-6-15(16-12(10)3-2-8-18-16)24(22,23)14-7-5-11(17)9-13(14)19(20)21/h4-7,9,18H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.406 kcal/mol

Physical Properties
Molecular Weight: 366.825 g/mol	logS: -5.52997	SlogP: 3.74749	Reactive groups: 0

Topological Properties
Globularity: 0.17984	Sterimol/B1: 3.55867	Sterimol/B2: 3.85737	Sterimol/B3: 5.52202
Sterimol/B4: 6.14771	Sterimol/L: 13.8383

Surface and Volume Properties
Accessible surface: 523.61	Positive charged surface: 250.995	Negative charged surface: 272.615	Volume: 301.375
Hydrophobic surface: 408.259	Hydrophilic surface: 115.351

Pharmacophoric Properties
Hydrogen bond donors: 1	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.