MMsINC Database Search


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MMsINC code: MMs00971089

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)CC)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C21H22N2O2S/c1-3-15-9-11-16(12-10-15)22-20(24)14-26-19-13-21(25)23(4-2)18-8-6-5-7-17(18)19/h5-13H,3-4,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9811 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -6.47941	SlogP: 4.32827	Reactive groups: 0

Topological Properties
Globularity: 0.0214295	Sterimol/B1: 2.4019	Sterimol/B2: 4.18345	Sterimol/B3: 4.56078
Sterimol/B4: 5.86232	Sterimol/L: 20.3924

Surface and Volume Properties
Accessible surface: 647.974	Positive charged surface: 392.406	Negative charged surface: 255.568	Volume: 356.25
Hydrophobic surface: 497.433	Hydrophilic surface: 150.541

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

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Ions/Tautomers related molecules: no related molecules available.