MMsINC Database Search


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MMsINC code: MMs00563537

Type: Neutral
Formula: C₂₀H₂₈N₂O₂S

SMILES:

S(=O)(=O)(NCCc1ccncc1)c1cc(ccc1C(C)C)C(C)(C)C

InChI:

InChI=1/C20H28N2O2S/c1-15(2)18-7-6-17(20(3,4)5)14-19(18)25(23,24)22-13-10-16-8-11-21-12-9-16/h6-9,11-12,14-15,22H,10,13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2187 kcal/mol

Physical Properties
Molecular Weight: 360.522 g/mol	logS: -5.00458	SlogP: 4.02347	Reactive groups: 0

Topological Properties
Globularity: 0.185747	Sterimol/B1: 2.44623	Sterimol/B2: 4.68346	Sterimol/B3: 4.71394
Sterimol/B4: 9.80765	Sterimol/L: 14.1205

Surface and Volume Properties
Accessible surface: 628.831	Positive charged surface: 414.807	Negative charged surface: 214.023	Volume: 362.875
Hydrophobic surface: 462.132	Hydrophilic surface: 166.699

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.