MMsINC Database Search


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MMsINC code: MMs01421722

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1C(=O)C)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C18H17N3O2S/c1-11-7-8-15-16(9-11)21-18(20-15)24-10-17(23)19-14-6-4-3-5-13(14)12(2)22/h3-9H,10H2,1-2H3,(H,19,23)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.19 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -6.21034	SlogP: 3.80472	Reactive groups: 0

Topological Properties
Globularity: 0.0130594	Sterimol/B1: 2.25455	Sterimol/B2: 3.16171	Sterimol/B3: 3.17897
Sterimol/B4: 6.59931	Sterimol/L: 18.7346

Surface and Volume Properties
Accessible surface: 604.935	Positive charged surface: 350.709	Negative charged surface: 254.225	Volume: 316.875
Hydrophobic surface: 452.057	Hydrophilic surface: 152.878

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.