MMsINC Database Search


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MMsINC code: MMs00620999

Type: Neutral
Formula: C₂₀H₁₇N₃OS

SMILES:

S=C(Nc1nccc(c1)C)NC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H17N3OS/c1-14-11-12-21-18(13-14)22-20(25)23-19(24)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.289 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -6.77178	SlogP: 4.18382	Reactive groups: 0

Topological Properties
Globularity: 0.00151767	Sterimol/B1: 2.52877	Sterimol/B2: 2.57603	Sterimol/B3: 2.7432
Sterimol/B4: 6.2865	Sterimol/L: 21.0703

Surface and Volume Properties
Accessible surface: 605.662	Positive charged surface: 327.433	Negative charged surface: 267.667	Volume: 329.75
Hydrophobic surface: 486.541	Hydrophilic surface: 119.121

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.