MMsINC Database Search


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MMsINC code: MMs00550887

Type: Neutral
Formula: C₁₅H₁₅Cl₂N₃O₄S

SMILES:

Clc1cc([N+](=O)[O-])c(NCCCNS(=O)(=O)c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C15H15Cl2N3O4S/c16-11-2-5-13(6-3-11)25(23,24)19-9-1-8-18-14-7-4-12(17)10-15(14)20(21)22/h2-7,10,18-19H,1,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3835 kcal/mol

Physical Properties
Molecular Weight: 404.274 g/mol	logS: -5.27424	SlogP: 3.6821	Reactive groups: 0

Topological Properties
Globularity: 0.0470385	Sterimol/B1: 2.95074	Sterimol/B2: 4.14164	Sterimol/B3: 5.03035
Sterimol/B4: 5.74288	Sterimol/L: 17.9128

Surface and Volume Properties
Accessible surface: 621.354	Positive charged surface: 246.46	Negative charged surface: 374.894	Volume: 326.25
Hydrophobic surface: 453.752	Hydrophilic surface: 167.602

Pharmacophoric Properties
Hydrogen bond donors: 2	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.