MMsINC Database Search


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MMsINC code: MMs01957336

Type: Neutral
Formula: C₂₀H₂₃N₃O₂S

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1cc(ccc1)-c1nc2n(c1)C=CC(=C2)C

InChI:

InChI=1/C20H23N3O2S/c1-15-8-10-22-14-19(21-20(22)11-15)17-6-3-7-18(12-17)26(24,25)23-9-4-5-16(2)13-23/h3,6-8,10-12,14,16H,4-5,9,13H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4318 kcal/mol

Physical Properties
Molecular Weight: 369.489 g/mol	logS: -4.21078	SlogP: 3.8583	Reactive groups: 0

Topological Properties
Globularity: 0.0794073	Sterimol/B1: 2.55706	Sterimol/B2: 4.28132	Sterimol/B3: 4.86276
Sterimol/B4: 7.79644	Sterimol/L: 17.5911

Surface and Volume Properties
Accessible surface: 619.492	Positive charged surface: 374.746	Negative charged surface: 244.746	Volume: 350.375
Hydrophobic surface: 512.981	Hydrophilic surface: 106.511

Pharmacophoric Properties
Hydrogen bond donors: 0	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.