MMsINC Database Search


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MMsINC code: MMs00711587

Type: Neutral
Formula: C₁₂H₁₃NO₂S

SMILES:

S(CC=C)C(=O)NC(=O)Cc1ccccc1

InChI:

InChI=1/C12H13NO2S/c1-2-8-16-12(15)13-11(14)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2925 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -3.52386	SlogP: 2.38447	Reactive groups: 0

Topological Properties
Globularity: 0.0530935	Sterimol/B1: 3.12131	Sterimol/B2: 3.25779	Sterimol/B3: 3.72476
Sterimol/B4: 4.30089	Sterimol/L: 16.8337

Surface and Volume Properties
Accessible surface: 479.48	Positive charged surface: 272.209	Negative charged surface: 207.27	Volume: 228
Hydrophobic surface: 309.745	Hydrophilic surface: 169.735

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.