MMsINC Database Search


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MMsINC code: MMs02002435

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1)C)c1nccn1-c1ccc(OCC)cc1

InChI:

InChI=1/C20H21N3O2S/c1-3-25-18-9-7-17(8-10-18)23-12-11-21-20(23)26-14-19(24)22-16-6-4-5-15(2)13-16/h4-13H,3,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.14 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -6.17805	SlogP: 4.31022	Reactive groups: 0

Topological Properties
Globularity: 0.0262577	Sterimol/B1: 2.34674	Sterimol/B2: 3.18062	Sterimol/B3: 3.37701
Sterimol/B4: 10.8551	Sterimol/L: 19.8926

Surface and Volume Properties
Accessible surface: 673.464	Positive charged surface: 433.917	Negative charged surface: 239.548	Volume: 355.875
Hydrophobic surface: 542.52	Hydrophilic surface: 130.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.