MMsINC Database Search


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MMsINC code: MMs00543576

Type: Neutral
Formula: C₁₀H₁₀ClN₃O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN=C2C)cc1[N+](=O)[O-]

InChI:

InChI=1/C10H10ClN3O4S/c1-7-12-4-5-13(7)19(17,18)8-2-3-9(11)10(6-8)14(15)16/h2-3,6H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9165 kcal/mol

Physical Properties
Molecular Weight: 303.726 g/mol	logS: -3.47956	SlogP: 1.6709	Reactive groups: 0

Topological Properties
Globularity: 0.143575	Sterimol/B1: 2.15774	Sterimol/B2: 3.82504	Sterimol/B3: 4.00943
Sterimol/B4: 6.80595	Sterimol/L: 12.9125

Surface and Volume Properties
Accessible surface: 452.347	Positive charged surface: 202.735	Negative charged surface: 249.612	Volume: 233
Hydrophobic surface: 300.803	Hydrophilic surface: 151.544

Pharmacophoric Properties
Hydrogen bond donors: 0	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.