MMsINC Database Search


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MMsINC code: MMs00571632

Type: Neutral
Formula: C₂₀H₂₇N₅OS

SMILES:

S=C(Nc1ccc(OC)cc1)N1CCN(CC1)c1nc(nc(c1)CCC)C

InChI:

InChI=1/C20H27N5OS/c1-4-5-17-14-19(22-15(2)21-17)24-10-12-25(13-11-24)20(27)23-16-6-8-18(26-3)9-7-16/h6-9,14H,4-5,10-13H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.667 kcal/mol

Physical Properties
Molecular Weight: 385.536 g/mol	logS: -4.93354	SlogP: 3.26509	Reactive groups: 0

Topological Properties
Globularity: 0.063777	Sterimol/B1: 2.25231	Sterimol/B2: 4.09124	Sterimol/B3: 4.17905
Sterimol/B4: 9.66023	Sterimol/L: 18.1544

Surface and Volume Properties
Accessible surface: 696.142	Positive charged surface: 493.822	Negative charged surface: 202.32	Volume: 377.75
Hydrophobic surface: 545.758	Hydrophilic surface: 150.384

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.