MMsINC Database Search


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MMsINC code: MMs00355395

Type: Neutral
Formula: C₁₄H₁₄ClN₃O₄S

SMILES:

Clc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C14H14ClN3O4S/c15-11-1-7-14(8-2-11)23(21,22)17-10-9-16-12-3-5-13(6-4-12)18(19)20/h1-8,16-17H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2052 kcal/mol

Physical Properties
Molecular Weight: 355.802 g/mol	logS: -4.33818	SlogP: 2.6386	Reactive groups: 0

Topological Properties
Globularity: 0.0517176	Sterimol/B1: 3.31588	Sterimol/B2: 3.84196	Sterimol/B3: 4.25362
Sterimol/B4: 6.24515	Sterimol/L: 18.1376

Surface and Volume Properties
Accessible surface: 576.701	Positive charged surface: 239.508	Negative charged surface: 337.193	Volume: 292.625
Hydrophobic surface: 391.441	Hydrophilic surface: 185.26

Pharmacophoric Properties
Hydrogen bond donors: 2	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.