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MMsINC code: MMs02205724

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₄S

SMILES:

Clc1cc([N+](=O)[O-])c(S(=O)(=O)NCC2C3CC(C2)C=C3)cc1

InChI:

InChI=1/C14H15ClN2O4S/c15-12-3-4-14(13(7-12)17(18)19)22(20,21)16-8-11-6-9-1-2-10(11)5-9/h1-4,7,9-11,16H,5-6,8H2/t9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.564 kcal/mol

Physical Properties
Molecular Weight: 342.803 g/mol	logS: -4.17061	SlogP: 2.7387	Reactive groups: 0

Topological Properties
Globularity: 0.201449	Sterimol/B1: 2.44108	Sterimol/B2: 4.47941	Sterimol/B3: 5.00533
Sterimol/B4: 6.30396	Sterimol/L: 14.2316

Surface and Volume Properties
Accessible surface: 519.602	Positive charged surface: 244.161	Negative charged surface: 275.441	Volume: 281.375
Hydrophobic surface: 365.133	Hydrophilic surface: 154.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.