MMsINC Database Search


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MMsINC code: MMs01742879

Type: Neutral
Formula: C₁₇H₁₇N₃OS

SMILES:

S=C1NN=C(N1Cc1ccccc1)c1ccc(OCC)cc1

InChI:

InChI=1/C17H17N3OS/c1-2-21-15-10-8-14(9-11-15)16-18-19-17(22)20(16)12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.962 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -5.20796	SlogP: 3.4036	Reactive groups: 0

Topological Properties
Globularity: 0.110577	Sterimol/B1: 3.42571	Sterimol/B2: 4.39004	Sterimol/B3: 4.42732
Sterimol/B4: 6.29176	Sterimol/L: 15.2888

Surface and Volume Properties
Accessible surface: 551.741	Positive charged surface: 312.53	Negative charged surface: 239.211	Volume: 299.5
Hydrophobic surface: 386.903	Hydrophilic surface: 164.838

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.