MMsINC Database Search


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MMsINC code: MMs00595260

Type: Neutral
Formula: C₁₇H₁₇N₃OS

SMILES:

s1cc(nc1Nc1nccc(c1)C)-c1cc(C)c(OC)cc1

InChI:

InChI=1/C17H17N3OS/c1-11-6-7-18-16(8-11)20-17-19-14(10-22-17)13-4-5-15(21-3)12(2)9-13/h4-10H,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8678 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -4.60964	SlogP: 4.57414	Reactive groups: 0

Topological Properties
Globularity: 0.00529869	Sterimol/B1: 2.49326	Sterimol/B2: 2.52051	Sterimol/B3: 3.52406
Sterimol/B4: 5.60106	Sterimol/L: 19.38

Surface and Volume Properties
Accessible surface: 571.133	Positive charged surface: 378.19	Negative charged surface: 192.942	Volume: 300.25
Hydrophobic surface: 514.877	Hydrophilic surface: 56.256

Pharmacophoric Properties
Hydrogen bond donors: 1	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.