MMsINC Database Search


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MMsINC code: MMs02282623

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)c2ccccc2[N+](=O)[O-])c2NCCCc2c1

InChI:

InChI=1/C15H13ClN2O4S/c16-11-8-10-4-3-7-17-15(10)14(9-11)23(21,22)13-6-2-1-5-12(13)18(19)20/h1-2,5-6,8-9,17H,3-4,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.937 kcal/mol

Physical Properties
Molecular Weight: 352.798 g/mol	logS: -5.05605	SlogP: 3.43907	Reactive groups: 0

Topological Properties
Globularity: 0.204476	Sterimol/B1: 2.63884	Sterimol/B2: 3.70881	Sterimol/B3: 5.65789
Sterimol/B4: 7.29854	Sterimol/L: 11.8915

Surface and Volume Properties
Accessible surface: 499.093	Positive charged surface: 233.86	Negative charged surface: 265.233	Volume: 285.875
Hydrophobic surface: 382.6	Hydrophilic surface: 116.493

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.