MMsINC Database Search


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MMsINC code: MMs01029884

Type: Neutral
Formula: C₂₃H₂₂N₂O₃S

SMILES:

s1c-2c(cc1C(=O)N1CCN(CC1)c1cc(OC)ccc1)COc1c-2cccc1

InChI:

InChI=1/C23H22N2O3S/c1-27-18-6-4-5-17(14-18)24-9-11-25(12-10-24)23(26)21-13-16-15-28-20-8-3-2-7-19(20)22(16)29-21/h2-8,13-14H,9-12,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.476 kcal/mol

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -5.72062	SlogP: 4.5449	Reactive groups: 0

Topological Properties
Globularity: 0.0430318	Sterimol/B1: 2.55438	Sterimol/B2: 3.53413	Sterimol/B3: 4.38848
Sterimol/B4: 8.8385	Sterimol/L: 18.9558

Surface and Volume Properties
Accessible surface: 663.2	Positive charged surface: 436.84	Negative charged surface: 226.36	Volume: 379.875
Hydrophobic surface: 583.757	Hydrophilic surface: 79.443

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

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Ions/Tautomers related molecules: no related molecules available.