MMsINC Database Search


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MMsINC code: MMs01554682

Type: Neutral
Formula: C₂₀H₂₁N₃OS

SMILES:

S(CC(=O)N1CCCC1)c1nc2c(n1-c1ccc(cc1)C)cccc2

InChI:

InChI=1/C20H21N3OS/c1-15-8-10-16(11-9-15)23-18-7-3-2-6-17(18)21-20(23)25-14-19(24)22-12-4-5-13-22/h2-3,6-11H,4-5,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0508 kcal/mol

Physical Properties
Molecular Weight: 351.474 g/mol	logS: -6.23847	SlogP: 4.04842	Reactive groups: 0

Topological Properties
Globularity: 0.0357354	Sterimol/B1: 2.33389	Sterimol/B2: 3.36766	Sterimol/B3: 3.51527
Sterimol/B4: 11.1446	Sterimol/L: 16.8388

Surface and Volume Properties
Accessible surface: 635.046	Positive charged surface: 406.722	Negative charged surface: 228.324	Volume: 346.875
Hydrophobic surface: 556.273	Hydrophilic surface: 78.773

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.