MMsINC Database Search


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MMsINC code: MMs03164700

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)c2ccc([N+](=O)[O-])cc2C)cc1

InChI:

InChI=1/C17H18ClN3O4S/c1-13-12-15(21(22)23)4-7-17(13)19-8-10-20(11-9-19)26(24,25)16-5-2-14(18)3-6-16/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.056 kcal/mol

Physical Properties
Molecular Weight: 395.867 g/mol	logS: -4.85402	SlogP: 3.06752	Reactive groups: 0

Topological Properties
Globularity: 0.0794248	Sterimol/B1: 2.1794	Sterimol/B2: 3.57416	Sterimol/B3: 3.75858
Sterimol/B4: 6.75906	Sterimol/L: 19.2453

Surface and Volume Properties
Accessible surface: 602.228	Positive charged surface: 281.318	Negative charged surface: 320.91	Volume: 335.25
Hydrophobic surface: 456.095	Hydrophilic surface: 146.133

Pharmacophoric Properties
Hydrogen bond donors: 0	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.