MMsINC Database Search


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MMsINC code: MMs02783731

Type: Ionized
Formula: C₁₄H₁₀Cl₂N₃O₅S-

SMILES:

Clc1cc(Cl)c(S(=O)([O-])=[NH])cc1C(=O)Nc1cc([N+](=O)[O-])ccc1
C

InChI:

InChI=1/C14H11Cl2N3O5S/c1-7-2-3-8(19(21)22)4-12(7)18-14(20)9-5-13(25(17,23)24)11(16)6-10(9)15/h2-6H,1H3,(H3,17,18,20,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5326 kcal/mol

Physical Properties
Molecular Weight: 403.222 g/mol	logS: -6.02515	SlogP: 3.43392	Reactive groups: 0

Topological Properties
Globularity: 0.0874365	Sterimol/B1: 2.36153	Sterimol/B2: 2.98469	Sterimol/B3: 5.26315
Sterimol/B4: 7.59195	Sterimol/L: 16.068

Surface and Volume Properties
Accessible surface: 573.982	Positive charged surface: 167.096	Negative charged surface: 406.886	Volume: 305.125
Hydrophobic surface: 361.394	Hydrophilic surface: 212.588

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02783730
PUBCHEM-ZINC01177274