MMsINC Database Search


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MMsINC code: MMs03739139

Type: Ionized
Formula: C₁₄H₁₅N₂O₃S₃-

SMILES:

s1cccc1CSCC(=O)Nc1cc(S(=O)([O-])=[NH])ccc1C

InChI:

InChI=1/C14H16N2O3S3/c1-10-4-5-12(22(15,18)19)7-13(10)16-14(17)9-20-8-11-3-2-6-21-11/h2-7H,8-9H2,1H3,(H3,15,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4158 kcal/mol

Physical Properties
Molecular Weight: 355.483 g/mol	logS: -4.56489	SlogP: 3.16642	Reactive groups: 0

Topological Properties
Globularity: 0.0377965	Sterimol/B1: 2.33347	Sterimol/B2: 3.21608	Sterimol/B3: 3.76242
Sterimol/B4: 7.9739	Sterimol/L: 16.7523

Surface and Volume Properties
Accessible surface: 577.277	Positive charged surface: 258.874	Negative charged surface: 318.402	Volume: 303
Hydrophobic surface: 399.575	Hydrophilic surface: 177.702

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

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Parent related molecule:

MMs03739138
PUBCHEM-ZINC06449882