MMsINC Database Search


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MMsINC code: MMs02597311

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S

SMILES:

s1cc(c2c1N=CN(CC(=O)N1CCOCC1)C2=O)-c1ccc(OCC)cc1

InChI:

InChI=1/C20H21N3O4S/c1-2-27-15-5-3-14(4-6-15)16-12-28-19-18(16)20(25)23(13-21-19)11-17(24)22-7-9-26-10-8-22/h3-6,12-13H,2,7-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8661 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -5.10878	SlogP: 2.7882	Reactive groups: 0

Topological Properties
Globularity: 0.0613427	Sterimol/B1: 2.42242	Sterimol/B2: 3.48718	Sterimol/B3: 3.84512
Sterimol/B4: 11.241	Sterimol/L: 16.3525

Surface and Volume Properties
Accessible surface: 657.856	Positive charged surface: 440.845	Negative charged surface: 217.011	Volume: 364.25
Hydrophobic surface: 534.289	Hydrophilic surface: 123.567

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.