MMsINC Database Search


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MMsINC code: MMs03352033

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

s1c2N(CC(=O)N3CCOCC3)C(=O)CN=C(c2cc1C)c1ccccc1

InChI:

InChI=1/C20H21N3O3S/c1-14-11-16-19(15-5-3-2-4-6-15)21-12-17(24)23(20(16)27-14)13-18(25)22-7-9-26-10-8-22/h2-6,11H,7-10,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.551 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -4.43386	SlogP: 2.09932	Reactive groups: 0

Topological Properties
Globularity: 0.199472	Sterimol/B1: 2.44512	Sterimol/B2: 3.06853	Sterimol/B3: 6.96509
Sterimol/B4: 9.10705	Sterimol/L: 15.1748

Surface and Volume Properties
Accessible surface: 625.222	Positive charged surface: 417.831	Negative charged surface: 207.391	Volume: 355.75
Hydrophobic surface: 547.719	Hydrophilic surface: 77.503

Pharmacophoric Properties
Hydrogen bond donors: 0	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.