MMsINC Database Search


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MMsINC code: MMs01706637

Type: Neutral
Formula: C₁₄H₁₃NO₃S₂

SMILES:

s1cccc1\C=C\C(=O)Nc1ccc(S(=O)(=O)C)cc1

InChI:

InChI=1/C14H13NO3S2/c1-20(17,18)13-7-4-11(5-8-13)15-14(16)9-6-12-3-2-10-19-12/h2-10H,1H3,(H,15,16)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7065 kcal/mol

Physical Properties
Molecular Weight: 307.394 g/mol	logS: -3.80805	SlogP: 2.8035	Reactive groups: 0

Topological Properties
Globularity: 0.0238582	Sterimol/B1: 2.3407	Sterimol/B2: 2.66153	Sterimol/B3: 4.46578
Sterimol/B4: 5.17887	Sterimol/L: 17.9165

Surface and Volume Properties
Accessible surface: 530.12	Positive charged surface: 236.862	Negative charged surface: 293.258	Volume: 267
Hydrophobic surface: 417.179	Hydrophilic surface: 112.941

Pharmacophoric Properties
Hydrogen bond donors: 1	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.