MMsINC Database Search


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MMsINC code: MMs00972089

Type: Neutral
Formula: C₂₂H₂₁NO₄S

SMILES:

s1c-2c(cc1C(=O)N(Cc1occc1)CCCC)C(Oc1c-2cc(cc1)C)=O

InChI:

InChI=1/C22H21NO4S/c1-3-4-9-23(13-15-6-5-10-26-15)21(24)19-12-17-20(28-19)16-11-14(2)7-8-18(16)27-22(17)25/h5-8,10-12H,3-4,9,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.049 kcal/mol

Physical Properties
Molecular Weight: 395.479 g/mol	logS: -7.54476	SlogP: 5.55802	Reactive groups: 0

Topological Properties
Globularity: 0.0753559	Sterimol/B1: 2.21604	Sterimol/B2: 2.3129	Sterimol/B3: 5.47846
Sterimol/B4: 10.1894	Sterimol/L: 16.7536

Surface and Volume Properties
Accessible surface: 643.973	Positive charged surface: 355.757	Negative charged surface: 288.216	Volume: 370.375
Hydrophobic surface: 519.422	Hydrophilic surface: 124.551

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.