MMsINC Database Search


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MMsINC code: MMs02747372

Type: Neutral
Formula: C₁₉H₂₄N₄O₂S

SMILES:

S(c1cnc(nc1N1CCOCC1)C)c1nc2CC(OCc2cc1)(C)C

InChI:

InChI=1/C19H24N4O2S/c1-13-20-11-16(18(21-13)23-6-8-24-9-7-23)26-17-5-4-14-12-25-19(2,3)10-15(14)22-17/h4-5,11H,6-10,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.231 kcal/mol

Physical Properties
Molecular Weight: 372.493 g/mol	logS: -3.81597	SlogP: 3.28549	Reactive groups: 0

Topological Properties
Globularity: 0.223585	Sterimol/B1: 2.19228	Sterimol/B2: 4.14073	Sterimol/B3: 5.12628
Sterimol/B4: 8.70459	Sterimol/L: 13.3895

Surface and Volume Properties
Accessible surface: 605.245	Positive charged surface: 448.143	Negative charged surface: 157.103	Volume: 353
Hydrophobic surface: 468.22	Hydrophilic surface: 137.025

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.