MMsINC Database Search


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MMsINC code: MMs01660656

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S

SMILES:

S(CC(=O)NCc1cc2OCOc2cc1)c1nc2c(n1CCOC)cccc2

InChI:

InChI=1/C20H21N3O4S/c1-25-9-8-23-16-5-3-2-4-15(16)22-20(23)28-12-19(24)21-11-14-6-7-17-18(10-14)27-13-26-17/h2-7,10H,8-9,11-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9385 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -5.35994	SlogP: 3.3527	Reactive groups: 0

Topological Properties
Globularity: 0.0433204	Sterimol/B1: 2.35419	Sterimol/B2: 2.87211	Sterimol/B3: 5.0601
Sterimol/B4: 10.4126	Sterimol/L: 19.3747

Surface and Volume Properties
Accessible surface: 697.551	Positive charged surface: 480.614	Negative charged surface: 216.936	Volume: 369.75
Hydrophobic surface: 529.225	Hydrophilic surface: 168.326

Pharmacophoric Properties
Hydrogen bond donors: 1	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.