MMsINC Database Search


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MMsINC code: MMs02580734

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

s1c(cnc1NC(=O)CNc1ccc(OC)cc1)Cc1ccc(cc1)C

InChI:

InChI=1/C20H21N3O2S/c1-14-3-5-15(6-4-14)11-18-12-22-20(26-18)23-19(24)13-21-16-7-9-17(25-2)10-8-16/h3-10,12,21H,11,13H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8903 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -5.12929	SlogP: 4.10149	Reactive groups: 0

Topological Properties
Globularity: 0.0464688	Sterimol/B1: 2.39232	Sterimol/B2: 3.05325	Sterimol/B3: 5.17427
Sterimol/B4: 6.85029	Sterimol/L: 22.3791

Surface and Volume Properties
Accessible surface: 670.565	Positive charged surface: 438.856	Negative charged surface: 231.709	Volume: 351.625
Hydrophobic surface: 573.672	Hydrophilic surface: 96.893

Pharmacophoric Properties
Hydrogen bond donors: 2	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.