MMsINC Database Search


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MMsINC code: MMs01169797

Type: Neutral
Formula: C₂₀H₂₅N₃O₃S

SMILES:

s1cccc1C(=O)N(CC(C)C)CC(=O)NCC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C20H25N3O3S/c1-14(2)12-23(20(26)17-5-4-10-27-17)13-19(25)21-11-18(24)22-16-8-6-15(3)7-9-16/h4-10,14H,11-13H2,1-3H3,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.031 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -4.60536	SlogP: 2.90962	Reactive groups: 0

Topological Properties
Globularity: 0.0484833	Sterimol/B1: 2.57941	Sterimol/B2: 4.12856	Sterimol/B3: 4.56585
Sterimol/B4: 8.02923	Sterimol/L: 19.0703

Surface and Volume Properties
Accessible surface: 684.32	Positive charged surface: 415.794	Negative charged surface: 268.526	Volume: 372
Hydrophobic surface: 532.22	Hydrophilic surface: 152.1

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.