MMsINC Database Search


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MMsINC code: MMs03038477

Type: Neutral
Formula: C₁₅H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc2c([nH]c(C(C)(C)C)c2C=O)cc1

InChI:

InChI=1/C15H20N2O3S/c1-15(2,3)14-12(9-18)11-8-10(6-7-13(11)16-14)21(19,20)17(4)5/h6-9,16H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6465 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -2.51315	SlogP: 2.5282	Reactive groups: 1

Topological Properties
Globularity: 0.0773014	Sterimol/B1: 3.22018	Sterimol/B2: 3.47169	Sterimol/B3: 4.3014
Sterimol/B4: 5.91288	Sterimol/L: 14.8806

Surface and Volume Properties
Accessible surface: 523.267	Positive charged surface: 331.442	Negative charged surface: 185.887	Volume: 288.875
Hydrophobic surface: 354.598	Hydrophilic surface: 168.669

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.