MMsINC Database Search


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MMsINC code: MMs00113018

Type: Neutral
Formula: C₁₀H₉NO₃S

SMILES:

S1(=O)(=O)N(CC=C)C(=O)c2c1cccc2

InChI:

InChI=1/C10H9NO3S/c1-2-7-11-10(12)8-5-3-4-6-9(8)15(11,13)14/h2-6H,1,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1197 kcal/mol

Physical Properties
Molecular Weight: 223.252 g/mol	logS: -2.3227	SlogP: 1.0171	Reactive groups: 0

Topological Properties
Globularity: 0.0732578	Sterimol/B1: 2.41579	Sterimol/B2: 3.71495	Sterimol/B3: 4.19583
Sterimol/B4: 4.25814	Sterimol/L: 12.4884

Surface and Volume Properties
Accessible surface: 398.15	Positive charged surface: 190.867	Negative charged surface: 207.283	Volume: 191.75
Hydrophobic surface: 245.51	Hydrophilic surface: 152.64

Pharmacophoric Properties
Hydrogen bond donors: 0	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.