MMsINC Database Search


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MMsINC code: MMs01978847

Type: Neutral
Formula: C₂₀H₂₂N₂OS

SMILES:

S(Cc1ccccc1C)C1=NCCN1C(=O)Cc1cc(ccc1)C

InChI:

InChI=1/C20H22N2OS/c1-15-6-5-8-17(12-15)13-19(23)22-11-10-21-20(22)24-14-18-9-4-3-7-16(18)2/h3-9,12H,10-11,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6821 kcal/mol

Physical Properties
Molecular Weight: 338.475 g/mol	logS: -5.88099	SlogP: 4.24391	Reactive groups: 0

Topological Properties
Globularity: 0.156225	Sterimol/B1: 2.67245	Sterimol/B2: 3.2444	Sterimol/B3: 6.05766
Sterimol/B4: 8.78896	Sterimol/L: 14.9678

Surface and Volume Properties
Accessible surface: 625.873	Positive charged surface: 402.605	Negative charged surface: 223.268	Volume: 340
Hydrophobic surface: 569.703	Hydrophilic surface: 56.17

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.