MMsINC Database Search


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MMsINC code: MMs00315744

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₄S

SMILES:

Clc1ccc(S(=O)(=O)NCCCNc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C15H16ClN3O4S/c16-12-2-8-15(9-3-12)24(22,23)18-11-1-10-17-13-4-6-14(7-5-13)19(20)21/h2-9,17-18H,1,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8959 kcal/mol

Physical Properties
Molecular Weight: 369.829 g/mol	logS: -4.53995	SlogP: 3.0287	Reactive groups: 0

Topological Properties
Globularity: 0.0417907	Sterimol/B1: 3.03033	Sterimol/B2: 3.35213	Sterimol/B3: 4.83076
Sterimol/B4: 6.80191	Sterimol/L: 18.3983

Surface and Volume Properties
Accessible surface: 608.099	Positive charged surface: 271.155	Negative charged surface: 336.944	Volume: 310.125
Hydrophobic surface: 421.572	Hydrophilic surface: 186.527

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.