MMsINC Database Search


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MMsINC code: MMs02072656

Type: Neutral
Formula: C₂₀H₂₃N₃O₂S

SMILES:

S1C=C(n2cc(nc12)-c1ccc(OC)cc1)CC(=O)NC1CCCCC1

InChI:

InChI=1/C20H23N3O2S/c1-25-17-9-7-14(8-10-17)18-12-23-16(13-26-20(23)22-18)11-19(24)21-15-5-3-2-4-6-15/h7-10,12-13,15H,2-6,11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5401 kcal/mol

Physical Properties
Molecular Weight: 369.489 g/mol	logS: -5.36869	SlogP: 4.3018	Reactive groups: 0

Topological Properties
Globularity: 0.0461494	Sterimol/B1: 2.12156	Sterimol/B2: 2.8579	Sterimol/B3: 4.10056
Sterimol/B4: 10.4085	Sterimol/L: 17.5202

Surface and Volume Properties
Accessible surface: 652.073	Positive charged surface: 433.641	Negative charged surface: 218.431	Volume: 357
Hydrophobic surface: 570.582	Hydrophilic surface: 81.491

Pharmacophoric Properties
Hydrogen bond donors: 1	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.