MMsINC Database Search


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MMsINC code: MMs01228076

Type: Neutral
Formula: C₁₅H₁₇NO₃S

SMILES:

S(=O)(=O)(NCC(OC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H17NO3S/c1-19-15(13-8-4-2-5-9-13)12-16-20(17,18)14-10-6-3-7-11-14/h2-11,15-16H,12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.584 kcal/mol

Physical Properties
Molecular Weight: 291.371 g/mol	logS: -3.1334	SlogP: 2.4481	Reactive groups: 0

Topological Properties
Globularity: 0.149322	Sterimol/B1: 2.28032	Sterimol/B2: 2.49147	Sterimol/B3: 5.91616
Sterimol/B4: 7.31726	Sterimol/L: 13.4442

Surface and Volume Properties
Accessible surface: 532.515	Positive charged surface: 307.897	Negative charged surface: 224.618	Volume: 275.375
Hydrophobic surface: 451.086	Hydrophilic surface: 81.429

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.