MMsINC Database Search


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MMsINC code: MMs02612134

Type: Neutral
Formula: C₁₃H₁₇NO₃S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(NC(=O)C1CC1)C

InChI:

InChI=1/C13H17NO3S/c1-9(14-13(15)11-3-4-11)10-5-7-12(8-6-10)18(2,16)17/h5-9,11H,3-4H2,1-2H3,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7372 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -2.30777	SlogP: 1.7728	Reactive groups: 0

Topological Properties
Globularity: 0.0745409	Sterimol/B1: 2.31108	Sterimol/B2: 2.33658	Sterimol/B3: 4.94173
Sterimol/B4: 6.18708	Sterimol/L: 15.7332

Surface and Volume Properties
Accessible surface: 510.115	Positive charged surface: 279.171	Negative charged surface: 230.944	Volume: 252.875
Hydrophobic surface: 345.671	Hydrophilic surface: 164.444

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.