MMsINC Database Search


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MMsINC code: MMs03587817

Type: Neutral
Formula: C₁₉H₁₉NO₄S

SMILES:

S(=O)(=O)(NCC(C)(C)C)c1cc2c(cc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C19H19NO4S/c1-19(2,3)11-20-25(23,24)12-8-9-15-16(10-12)18(22)14-7-5-4-6-13(14)17(15)21/h4-10,20H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0363 kcal/mol

Physical Properties
Molecular Weight: 357.43 g/mol	logS: -4.6555	SlogP: 2.7864	Reactive groups: 0

Topological Properties
Globularity: 0.0962642	Sterimol/B1: 2.22143	Sterimol/B2: 2.91701	Sterimol/B3: 5.83251
Sterimol/B4: 6.35904	Sterimol/L: 17.041

Surface and Volume Properties
Accessible surface: 580.501	Positive charged surface: 308.086	Negative charged surface: 272.415	Volume: 324.375
Hydrophobic surface: 389.151	Hydrophilic surface: 191.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.