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MMsINC code: MMs01723233

Type: Neutral
Formula: C₁₃H₂₀ClN₃O₄S

SMILES:

Clc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCCN(CC)CC

InChI:

InChI=1/C13H20ClN3O4S/c1-3-16(4-2)9-5-8-15-22(20,21)13-10-11(17(18)19)6-7-12(13)14/h6-7,10,15H,3-5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2146 kcal/mol

Physical Properties
Molecular Weight: 349.839 g/mol	logS: -3.50146	SlogP: 2.2584	Reactive groups: 0

Topological Properties
Globularity: 0.0998036	Sterimol/B1: 2.41966	Sterimol/B2: 3.38795	Sterimol/B3: 5.29567
Sterimol/B4: 6.26736	Sterimol/L: 16.4149

Surface and Volume Properties
Accessible surface: 570.805	Positive charged surface: 300.651	Negative charged surface: 270.154	Volume: 300
Hydrophobic surface: 361.394	Hydrophilic surface: 209.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01723234
ENAMINE-ZINC07155860