MMsINC Database Search


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MMsINC code: MMs02072690

Type: Neutral
Formula: C₂₀H₂₃N₃O₂S

SMILES:

S1C=C(n2cc(nc12)-c1ccc(OC)cc1)CC(=O)N1CCCCC1C

InChI:

InChI=1/C20H23N3O2S/c1-14-5-3-4-10-22(14)19(24)11-16-13-26-20-21-18(12-23(16)20)15-6-8-17(25-2)9-7-15/h6-9,12-14H,3-5,10-11H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.171 kcal/mol

Physical Properties
Molecular Weight: 369.489 g/mol	logS: -4.87292	SlogP: 4.2539	Reactive groups: 0

Topological Properties
Globularity: 0.0863573	Sterimol/B1: 2.29996	Sterimol/B2: 4.70163	Sterimol/B3: 6.44108
Sterimol/B4: 7.5895	Sterimol/L: 16.162

Surface and Volume Properties
Accessible surface: 627.517	Positive charged surface: 414.127	Negative charged surface: 213.39	Volume: 355.25
Hydrophobic surface: 551.05	Hydrophilic surface: 76.467

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.