MMsINC Database Search


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MMsINC code: MMs01239616

Type: Neutral
Formula: C₂₀H₂₁N₅OS

SMILES:

S(CC(=O)N1CCCc2c1cccc2)c1nnc(n1N)-c1ccc(cc1)C

InChI:

InChI=1/C20H21N5OS/c1-14-8-10-16(11-9-14)19-22-23-20(25(19)21)27-13-18(26)24-12-4-6-15-5-2-3-7-17(15)24/h2-3,5,7-11H,4,6,12-13,21H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.918 kcal/mol

Physical Properties
Molecular Weight: 379.488 g/mol	logS: -7.02211	SlogP: 3.03879	Reactive groups: 0

Topological Properties
Globularity: 0.00839239	Sterimol/B1: 2.90214	Sterimol/B2: 3.08381	Sterimol/B3: 4.60876
Sterimol/B4: 5.14455	Sterimol/L: 21.2738

Surface and Volume Properties
Accessible surface: 647.215	Positive charged surface: 392.018	Negative charged surface: 255.197	Volume: 357.75
Hydrophobic surface: 500.914	Hydrophilic surface: 146.301

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.