MMsINC Database Search


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MMsINC code: MMs00407320

Type: Neutral
Formula: C₂₁H₂₃NO₃S

SMILES:

s1cccc1COc1ccc(cc1OC)CNCc1ccc(OC)cc1

InChI:

InChI=1/C21H23NO3S/c1-23-18-8-5-16(6-9-18)13-22-14-17-7-10-20(21(12-17)24-2)25-15-19-4-3-11-26-19/h3-12,22H,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9082 kcal/mol

Physical Properties
Molecular Weight: 369.485 g/mol	logS: -4.61899	SlogP: 5.4333	Reactive groups: 0

Topological Properties
Globularity: 0.078879	Sterimol/B1: 2.14224	Sterimol/B2: 3.48436	Sterimol/B3: 5.09048
Sterimol/B4: 8.2571	Sterimol/L: 20.8674

Surface and Volume Properties
Accessible surface: 699.742	Positive charged surface: 455.842	Negative charged surface: 243.9	Volume: 366.375
Hydrophobic surface: 646.168	Hydrophilic surface: 53.574

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00407321
ASINEX-ZINC04942914