MMsINC Database Search


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MMsINC code: MMs01131718

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

s1cccc1CC(=O)NCc1c2c(ccnc2)c(cc1)-c1cc(OC)ccc1

InChI:

InChI=1/C23H20N2O2S/c1-27-18-5-2-4-16(12-18)20-8-7-17(22-15-24-10-9-21(20)22)14-25-23(26)13-19-6-3-11-28-19/h2-12,15H,13-14H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.43 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -6.26355	SlogP: 5.09717	Reactive groups: 0

Topological Properties
Globularity: 0.0333145	Sterimol/B1: 2.79583	Sterimol/B2: 3.17844	Sterimol/B3: 3.99881
Sterimol/B4: 7.02838	Sterimol/L: 21.59

Surface and Volume Properties
Accessible surface: 670.171	Positive charged surface: 415.594	Negative charged surface: 242.211	Volume: 373
Hydrophobic surface: 599.214	Hydrophilic surface: 70.957

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.