MMsINC Database Search


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MMsINC code: MMs02345078

Type: Neutral
Formula: C₉H₁₁NO₂S

SMILES:

S(=O)(=O)(NC)c1ccc(cc1)C=C

InChI:

InChI=1/C9H11NO2S/c1-3-8-4-6-9(7-5-8)13(11,12)10-2/h3-7,10H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.717 kcal/mol

Physical Properties
Molecular Weight: 197.258 g/mol	logS: -2.31955	SlogP: 1.2377	Reactive groups: 0

Topological Properties
Globularity: 0.0913339	Sterimol/B1: 2.17517	Sterimol/B2: 2.37847	Sterimol/B3: 4.64676
Sterimol/B4: 5.19949	Sterimol/L: 11.8791

Surface and Volume Properties
Accessible surface: 390.772	Positive charged surface: 217.081	Negative charged surface: 173.691	Volume: 182.5
Hydrophobic surface: 262.649	Hydrophilic surface: 128.123

Pharmacophoric Properties
Hydrogen bond donors: 1	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.