MMsINC Database Search


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MMsINC code: MMs01032817

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1CC)C)c1c2ncccc2ccc1

InChI:

InChI=1/C20H21N3O3S/c1-3-15-8-4-5-11-17(15)22-19(24)14-23(2)27(25,26)18-12-6-9-16-10-7-13-21-20(16)18/h4-13H,3,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.741 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -4.5591	SlogP: 3.05637	Reactive groups: 0

Topological Properties
Globularity: 0.17604	Sterimol/B1: 3.23657	Sterimol/B2: 3.45042	Sterimol/B3: 5.4236
Sterimol/B4: 7.28425	Sterimol/L: 13.5436

Surface and Volume Properties
Accessible surface: 561.847	Positive charged surface: 356.514	Negative charged surface: 202.013	Volume: 351.625
Hydrophobic surface: 463.446	Hydrophilic surface: 98.401

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.