MMsINC Database Search


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MMsINC code: MMs03448159

Type: Neutral
Formula: C₂₀H₂₃N₃OS

SMILES:

S\1CC(O)(N(CC=C)/C/1=N/Cc1ncccc1)c1ccc(cc1)CC

InChI:

InChI=1/C20H23N3OS/c1-3-13-23-19(22-14-18-7-5-6-12-21-18)25-15-20(23,24)17-10-8-16(4-2)9-11-17/h3,5-12,24H,1,4,13-15H2,2H3/b22-19+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.876 kcal/mol

Physical Properties
Molecular Weight: 353.49 g/mol	logS: -4.71794	SlogP: 4.15797	Reactive groups: 0

Topological Properties
Globularity: 0.100406	Sterimol/B1: 3.09547	Sterimol/B2: 4.30401	Sterimol/B3: 5.38566
Sterimol/B4: 7.10741	Sterimol/L: 17.7469

Surface and Volume Properties
Accessible surface: 621.847	Positive charged surface: 378.669	Negative charged surface: 243.178	Volume: 351.375
Hydrophobic surface: 454.695	Hydrophilic surface: 167.152

Pharmacophoric Properties
Hydrogen bond donors: 1	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.