MMsINC Database Search


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MMsINC code: MMs02942218

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃S

SMILES:

Clc1ccc(SC(C(=O)Nc2cc([N+](=O)[O-])ccc2C)C)cc1

InChI:

InChI=1/C16H15ClN2O3S/c1-10-3-6-13(19(21)22)9-15(10)18-16(20)11(2)23-14-7-4-12(17)5-8-14/h3-9,11H,1-2H3,(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0564 kcal/mol

Physical Properties
Molecular Weight: 350.826 g/mol	logS: -6.41491	SlogP: 4.67592	Reactive groups: 0

Topological Properties
Globularity: 0.297848	Sterimol/B1: 2.01102	Sterimol/B2: 5.62074	Sterimol/B3: 6.25686
Sterimol/B4: 8.17062	Sterimol/L: 13.2646

Surface and Volume Properties
Accessible surface: 565.391	Positive charged surface: 234.026	Negative charged surface: 331.365	Volume: 305
Hydrophobic surface: 417.942	Hydrophilic surface: 147.449

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

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.