MMsINC Database Search


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MMsINC code: MMs02700035

Type: Neutral
Formula: C₁₃H₁₅NO₃S

SMILES:

S(=O)(=O)(NC)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C13H15NO3S/c1-3-17-12-8-9-13(18(15,16)14-2)11-7-5-4-6-10(11)12/h4-9,14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.39 kcal/mol

Physical Properties
Molecular Weight: 265.333 g/mol	logS: -3.47833	SlogP: 2.1466	Reactive groups: 0

Topological Properties
Globularity: 0.0890994	Sterimol/B1: 3.40341	Sterimol/B2: 3.76695	Sterimol/B3: 4.24757
Sterimol/B4: 6.22479	Sterimol/L: 13.0033

Surface and Volume Properties
Accessible surface: 476.153	Positive charged surface: 295.142	Negative charged surface: 171.758	Volume: 241.625
Hydrophobic surface: 368.191	Hydrophilic surface: 107.962

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.