MMsINC Database Search


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MMsINC code: MMs02583711

Type: Neutral
Formula: C₂₀H₁₉NO₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1cc2c(cc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C20H19NO4S/c1-13-8-10-21(11-9-13)26(24,25)14-6-7-17-18(12-14)20(23)16-5-3-2-4-15(16)19(17)22/h2-7,12-13H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2638 kcal/mol

Physical Properties
Molecular Weight: 369.441 g/mol	logS: -5.06793	SlogP: 2.8826	Reactive groups: 0

Topological Properties
Globularity: 0.146452	Sterimol/B1: 2.3107	Sterimol/B2: 2.45834	Sterimol/B3: 6.44601
Sterimol/B4: 7.45756	Sterimol/L: 15.3151

Surface and Volume Properties
Accessible surface: 566.636	Positive charged surface: 334.312	Negative charged surface: 232.324	Volume: 332.125
Hydrophobic surface: 415.529	Hydrophilic surface: 151.107

Pharmacophoric Properties
Hydrogen bond donors: 0	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.