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MMsINC code: MMs02891264

Type: Neutral
Formula: C₁₀H₁₄ClN₃O₄S

SMILES:

Clc1cc([N+](=O)[O-])c(S(=O)(=O)NCCN(C)C)cc1

InChI:

InChI=1/C10H14ClN3O4S/c1-13(2)6-5-12-19(17,18)10-4-3-8(11)7-9(10)14(15)16/h3-4,7,12H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1314 kcal/mol

Physical Properties
Molecular Weight: 307.758 g/mol	logS: -2.64527	SlogP: 1.0881	Reactive groups: 0

Topological Properties
Globularity: 0.167944	Sterimol/B1: 4.14582	Sterimol/B2: 4.51808	Sterimol/B3: 4.81386
Sterimol/B4: 5.19623	Sterimol/L: 13.8037

Surface and Volume Properties
Accessible surface: 490.95	Positive charged surface: 262.748	Negative charged surface: 228.201	Volume: 247.375
Hydrophobic surface: 359.274	Hydrophilic surface: 131.676

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

MMs02891265
PUBCHEM-ZINC02512854