MMsINC Database Search


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MMsINC code: MMs02431361

Type: Neutral
Formula: C₁₀H₁₃ClN₂O₄S

SMILES:

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

InChI:

InChI=1/C10H13ClN2O4S/c1-2-3-6-12-18(16,17)8-4-5-9(11)10(7-8)13(14)15/h4-5,7,12H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6987 kcal/mol

Physical Properties
Molecular Weight: 292.743 g/mol	logS: -3.79158	SlogP: 2.3266	Reactive groups: 0

Topological Properties
Globularity: 0.107813	Sterimol/B1: 3.04425	Sterimol/B2: 4.04915	Sterimol/B3: 4.92054
Sterimol/B4: 5.9783	Sterimol/L: 14.0865

Surface and Volume Properties
Accessible surface: 486.155	Positive charged surface: 225.422	Negative charged surface: 260.732	Volume: 236.75
Hydrophobic surface: 307.281	Hydrophilic surface: 178.874

Pharmacophoric Properties
Hydrogen bond donors: 1	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.