MMsINC Database Search


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MMsINC code: MMs01689783

Type: Neutral
Formula: C₁₂H₁₅NO₃S

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C(=O)NC1CC1)C

InChI:

InChI=1/C12H15NO3S/c1-17(15,16)8-9-2-4-10(5-3-9)12(14)13-11-6-7-11/h2-5,11H,6-8H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8514 kcal/mol

Physical Properties
Molecular Weight: 253.322 g/mol	logS: -2.16812	SlogP: 1.3898	Reactive groups: 0

Topological Properties
Globularity: 0.0395113	Sterimol/B1: 2.7596	Sterimol/B2: 3.12842	Sterimol/B3: 3.24677
Sterimol/B4: 4.91448	Sterimol/L: 15.9022

Surface and Volume Properties
Accessible surface: 482.633	Positive charged surface: 272.368	Negative charged surface: 210.264	Volume: 235
Hydrophobic surface: 333.265	Hydrophilic surface: 149.368

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.