MMsINC Database Search


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MMsINC code: MMs02891275

Type: Neutral
Formula: C₁₁H₁₃ClN₂O₄S

SMILES:

Clc1cc([N+](=O)[O-])c(S(=O)(=O)NC2CCCC2)cc1

InChI:

InChI=1/C11H13ClN2O4S/c12-8-5-6-11(10(7-8)14(15)16)19(17,18)13-9-3-1-2-4-9/h5-7,9,13H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8793 kcal/mol

Physical Properties
Molecular Weight: 304.754 g/mol	logS: -3.7033	SlogP: 2.4691	Reactive groups: 0

Topological Properties
Globularity: 0.200852	Sterimol/B1: 2.43435	Sterimol/B2: 3.67092	Sterimol/B3: 5.27482
Sterimol/B4: 6.48201	Sterimol/L: 13.473

Surface and Volume Properties
Accessible surface: 464.072	Positive charged surface: 212.171	Negative charged surface: 251.9	Volume: 243.625
Hydrophobic surface: 343.288	Hydrophilic surface: 120.784

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.