MMsINC Database Search


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MMsINC code: MMs02152144

Type: Neutral
Formula: C₂₀H₂₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1[nH]nc(c1)-c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H23N3O2S/c1-14-5-11-17(12-6-14)26(24,25)23-19-13-18(21-22-19)15-7-9-16(10-8-15)20(2,3)4/h5-13H,1-4H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1448 kcal/mol

Physical Properties
Molecular Weight: 369.489 g/mol	logS: -6.6827	SlogP: 4.48342	Reactive groups: 0

Topological Properties
Globularity: 0.0833111	Sterimol/B1: 1.969	Sterimol/B2: 3.41983	Sterimol/B3: 4.05603
Sterimol/B4: 8.33341	Sterimol/L: 16.3014

Surface and Volume Properties
Accessible surface: 638.32	Positive charged surface: 358.79	Negative charged surface: 279.53	Volume: 354.5
Hydrophobic surface: 460.298	Hydrophilic surface: 178.022

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.