MMsINC Database Search


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MMsINC code: MMs00128843

Type: Neutral
Formula: C₁₈H₁₇N₃OS

SMILES:

S(CC(=O)Nc1ccc(cc1)C)c1[nH]cc(n1)-c1ccccc1

InChI:

InChI=1/C18H17N3OS/c1-13-7-9-15(10-8-13)20-17(22)12-23-18-19-11-16(21-18)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1125 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -6.47777	SlogP: 4.11592	Reactive groups: 0

Topological Properties
Globularity: 0.00975432	Sterimol/B1: 2.58492	Sterimol/B2: 2.89404	Sterimol/B3: 4.67433
Sterimol/B4: 5.51893	Sterimol/L: 19.9199

Surface and Volume Properties
Accessible surface: 606.215	Positive charged surface: 345.478	Negative charged surface: 260.737	Volume: 311.375
Hydrophobic surface: 461.233	Hydrophilic surface: 144.982

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.