MMsINC Database Search


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MMsINC code: MMs01626934

Type: Neutral
Formula: C₁₀H₁₀ClN₃O₄S

SMILES:

Clc1ccc([N+](=O)[O-])cc1S(=O)(=O)\N=C/1\NCCC\1

InChI:

InChI=1/C10H10ClN3O4S/c11-8-4-3-7(14(15)16)6-9(8)19(17,18)13-10-2-1-5-12-10/h3-4,6H,1-2,5H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0128 kcal/mol

Physical Properties
Molecular Weight: 303.726 g/mol	logS: -3.66188	SlogP: 1.7188	Reactive groups: 0

Topological Properties
Globularity: 0.0596824	Sterimol/B1: 3.38189	Sterimol/B2: 3.81287	Sterimol/B3: 3.9179
Sterimol/B4: 5.3366	Sterimol/L: 14.5795

Surface and Volume Properties
Accessible surface: 470.547	Positive charged surface: 220.5	Negative charged surface: 250.047	Volume: 234
Hydrophobic surface: 285.878	Hydrophilic surface: 184.669

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: no related molecules available.