MMsINC Database Search


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MMsINC code: MMs02279457

Type: Neutral
Formula: C₁₃H₉Cl₂N₃O₅S

SMILES:

Clc1cc2NC(N(S(=O)(=O)c2cc1Cl)O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H9Cl2N3O5S/c14-9-5-11-12(6-10(9)15)24(22,23)18(21)13(16-11)7-1-3-8(4-2-7)17(19)20/h1-6,13,16,21H/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1327 kcal/mol

Physical Properties
Molecular Weight: 390.203 g/mol	logS: -4.87899	SlogP: 3.5013	Reactive groups: 0

Topological Properties
Globularity: 0.258578	Sterimol/B1: 2.74758	Sterimol/B2: 4.56579	Sterimol/B3: 5.64702
Sterimol/B4: 6.4224	Sterimol/L: 13.4458

Surface and Volume Properties
Accessible surface: 522.169	Positive charged surface: 173.813	Negative charged surface: 348.356	Volume: 284.625
Hydrophobic surface: 322.179	Hydrophilic surface: 199.99

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.