MMsINC Database Search


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MMsINC code: MMs02367001

Type: Neutral
Formula: C₁₀H₁₃NO₂S

SMILES:

S(=O)(=O)(N(C)C)\C=C\c1ccccc1

InChI:

InChI=1/C10H13NO2S/c1-11(2)14(12,13)9-8-10-6-4-3-5-7-10/h3-9H,1-2H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0745 kcal/mol

Physical Properties
Molecular Weight: 211.285 g/mol	logS: -1.51505	SlogP: 1.5487	Reactive groups: 0

Topological Properties
Globularity: 0.0777477	Sterimol/B1: 2.74444	Sterimol/B2: 3.22545	Sterimol/B3: 4.23012
Sterimol/B4: 5.0233	Sterimol/L: 13.0846

Surface and Volume Properties
Accessible surface: 419.951	Positive charged surface: 260.814	Negative charged surface: 159.136	Volume: 199.625
Hydrophobic surface: 361.092	Hydrophilic surface: 58.859

Pharmacophoric Properties
Hydrogen bond donors: 0	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.