MMsINC Database Search


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MMsINC code: MMs00961500

Type: Neutral
Formula: C₂₃H₂₂N₂O₃S

SMILES:

s1c2nc3cc(OC)ccc3cc2cc1C(=O)N(CC)c1ccc(OCC)cc1

InChI:

InChI=1/C23H22N2O3S/c1-4-25(17-7-10-18(11-8-17)28-5-2)23(26)21-13-16-12-15-6-9-19(27-3)14-20(15)24-22(16)29-21/h6-14H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.421 kcal/mol

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -7.01045	SlogP: 5.5235	Reactive groups: 0

Topological Properties
Globularity: 0.00797922	Sterimol/B1: 2.06278	Sterimol/B2: 2.50017	Sterimol/B3: 3.43313
Sterimol/B4: 6.4518	Sterimol/L: 24.0017

Surface and Volume Properties
Accessible surface: 672.298	Positive charged surface: 425.118	Negative charged surface: 237.099	Volume: 379.125
Hydrophobic surface: 558.367	Hydrophilic surface: 113.931

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.