MMsINC Database Search


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MMsINC code: MMs02138248

Type: Neutral
Formula: C₁₇H₁₇N₃OS

SMILES:

s1cccc1C(=O)N1CCN(CC1)c1c2c([nH]cc2)ccc1

InChI:

InChI=1/C17H17N3OS/c21-17(16-5-2-12-22-16)20-10-8-19(9-11-20)15-4-1-3-14-13(15)6-7-18-14/h1-7,12,18H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.827 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -3.39218	SlogP: 3.1918	Reactive groups: 0

Topological Properties
Globularity: 0.122124	Sterimol/B1: 2.55794	Sterimol/B2: 4.35036	Sterimol/B3: 4.38909
Sterimol/B4: 6.61245	Sterimol/L: 15.6671

Surface and Volume Properties
Accessible surface: 539.209	Positive charged surface: 312.68	Negative charged surface: 223.088	Volume: 295
Hydrophobic surface: 440.171	Hydrophilic surface: 99.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.