MMsINC Database Search


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MMsINC code: MMs03154269

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S(C)c1ccc(cc1)CNc1ncc(n1CCOC)-c1cc2OCOc2cc1

InChI:

InChI=1/C21H23N3O3S/c1-25-10-9-24-18(16-5-8-19-20(11-16)27-14-26-19)13-23-21(24)22-12-15-3-6-17(28-2)7-4-15/h3-8,11,13H,9-10,12,14H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5753 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -5.56353	SlogP: 4.792	Reactive groups: 0

Topological Properties
Globularity: 0.0518296	Sterimol/B1: 2.41089	Sterimol/B2: 3.38983	Sterimol/B3: 4.46696
Sterimol/B4: 9.03207	Sterimol/L: 20.0909

Surface and Volume Properties
Accessible surface: 692.763	Positive charged surface: 472.363	Negative charged surface: 220.4	Volume: 378.75
Hydrophobic surface: 550.953	Hydrophilic surface: 141.81

Pharmacophoric Properties
Hydrogen bond donors: 1	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.