MMsINC Database Search


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MMsINC code: MMs01529168

Type: Neutral
Formula: C₁₀H₁₃ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-]

InChI:

InChI=1/C10H13ClN2O4S/c1-10(2,3)12-18(16,17)7-4-5-8(11)9(6-7)13(14)15/h4-6,12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.742 kcal/mol

Physical Properties
Molecular Weight: 292.743 g/mol	logS: -3.72901	SlogP: 2.325	Reactive groups: 0

Topological Properties
Globularity: 0.20294	Sterimol/B1: 3.43134	Sterimol/B2: 3.59883	Sterimol/B3: 4.01671
Sterimol/B4: 5.56494	Sterimol/L: 12.4862

Surface and Volume Properties
Accessible surface: 443.658	Positive charged surface: 188.829	Negative charged surface: 254.828	Volume: 234.25
Hydrophobic surface: 253.382	Hydrophilic surface: 190.276

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.