MMsINC Database Search


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MMsINC code: MMs01015368

Type: Neutral
Formula: C₂₀H₂₄N₄OS

SMILES:

S(Cc1cc(ccc1)C)c1nc2c(n1CC(=O)NCCCC)cncc2

InChI:

InChI=1/C20H24N4OS/c1-3-4-9-22-19(25)13-24-18-12-21-10-8-17(18)23-20(24)26-14-16-7-5-6-15(2)11-16/h5-8,10-12H,3-4,9,13-14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7095 kcal/mol

Physical Properties
Molecular Weight: 368.505 g/mol	logS: -5.52218	SlogP: 4.48112	Reactive groups: 0

Topological Properties
Globularity: 0.0691362	Sterimol/B1: 2.25589	Sterimol/B2: 3.93327	Sterimol/B3: 4.04387
Sterimol/B4: 12.0215	Sterimol/L: 18.0659

Surface and Volume Properties
Accessible surface: 695.506	Positive charged surface: 484.228	Negative charged surface: 211.278	Volume: 367
Hydrophobic surface: 567.303	Hydrophilic surface: 128.203

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.