MMsINC Database Search


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MMsINC code: MMs02026464

Type: Neutral
Formula: C₁₂H₁₅NO₃S

SMILES:

S1(=O)(=O)CC(NC(=O)c2ccccc2C)CC1

InChI:

InChI=1/C12H15NO3S/c1-9-4-2-3-5-11(9)12(14)13-10-6-7-17(15,16)8-10/h2-5,10H,6-8H2,1H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7142 kcal/mol

Physical Properties
Molecular Weight: 253.322 g/mol	logS: -2.46671	SlogP: 0.91192	Reactive groups: 0

Topological Properties
Globularity: 0.070856	Sterimol/B1: 1.969	Sterimol/B2: 3.275	Sterimol/B3: 3.89187
Sterimol/B4: 6.7752	Sterimol/L: 13.6094

Surface and Volume Properties
Accessible surface: 457.159	Positive charged surface: 256.585	Negative charged surface: 200.574	Volume: 228.25
Hydrophobic surface: 356.298	Hydrophilic surface: 100.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.