MMsINC Database Search


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MMsINC code: MMs01385671

Type: Neutral
Formula: C₂₁H₂₀N₂O₂S

SMILES:

s1ccc(C)c1C(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C21H20N2O2S/c1-14-12-13-26-19(14)21(25)23-18-11-7-6-10-17(18)20(24)22-15(2)16-8-4-3-5-9-16/h3-13,15H,1-2H3,(H,22,24)(H,23,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6209 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -5.56325	SlogP: 4.89532	Reactive groups: 0

Topological Properties
Globularity: 0.0419974	Sterimol/B1: 3.42873	Sterimol/B2: 3.71965	Sterimol/B3: 5.73893
Sterimol/B4: 6.51921	Sterimol/L: 17.8309

Surface and Volume Properties
Accessible surface: 632.295	Positive charged surface: 334.066	Negative charged surface: 298.229	Volume: 349.625
Hydrophobic surface: 568.155	Hydrophilic surface: 64.14

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.