MMsINC Database Search


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MMsINC code: MMs00986521

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccc(cc1)C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C20H21N3O3S/c1-15-8-10-16(11-9-15)13-22-19(24)14-23(2)27(25,26)18-7-3-5-17-6-4-12-21-20(17)18/h3-12H,13-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2648 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -4.30137	SlogP: 2.74652	Reactive groups: 0

Topological Properties
Globularity: 0.0661046	Sterimol/B1: 3.82493	Sterimol/B2: 4.03881	Sterimol/B3: 5.48963
Sterimol/B4: 5.72387	Sterimol/L: 16.6716

Surface and Volume Properties
Accessible surface: 594.554	Positive charged surface: 359.24	Negative charged surface: 231.703	Volume: 356.5
Hydrophobic surface: 499.188	Hydrophilic surface: 95.366

Pharmacophoric Properties
Hydrogen bond donors: 1	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.