MMsINC Database Search


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MMsINC code: MMs02039681

Type: Neutral
Formula: C₂₀H₂₁N₃OS

SMILES:

S(CCNC(=O)Cc1cc(ccc1)C)c1[nH]c(cn1)-c1ccccc1

InChI:

InChI=1/C20H21N3OS/c1-15-6-5-7-16(12-15)13-19(24)21-10-11-25-20-22-14-18(23-20)17-8-3-2-4-9-17/h2-9,12,14H,10-11,13H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1948 kcal/mol

Physical Properties
Molecular Weight: 351.474 g/mol	logS: -6.48328	SlogP: 3.83609	Reactive groups: 0

Topological Properties
Globularity: 0.0264582	Sterimol/B1: 2.11822	Sterimol/B2: 2.43453	Sterimol/B3: 4.84267
Sterimol/B4: 5.71563	Sterimol/L: 22.7759

Surface and Volume Properties
Accessible surface: 668.585	Positive charged surface: 415.409	Negative charged surface: 253.177	Volume: 349.875
Hydrophobic surface: 545.547	Hydrophilic surface: 123.038

Pharmacophoric Properties
Hydrogen bond donors: 3	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.