MMsINC Database Search


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MMsINC code: MMs01750649

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

s1c2CCCCc2c2c1ncnc2NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H17N3O2S/c1-23-12-8-6-11(7-9-12)17(22)21-16-15-13-4-2-3-5-14(13)24-18(15)20-10-19-16/h6-10H,2-5H2,1H3,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3745 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -5.97311	SlogP: 3.83094	Reactive groups: 0

Topological Properties
Globularity: 0.0175882	Sterimol/B1: 2.81859	Sterimol/B2: 3.08713	Sterimol/B3: 3.21147
Sterimol/B4: 8.7045	Sterimol/L: 15.6667

Surface and Volume Properties
Accessible surface: 563.973	Positive charged surface: 373.432	Negative charged surface: 184.56	Volume: 310.625
Hydrophobic surface: 445.774	Hydrophilic surface: 118.199

Pharmacophoric Properties
Hydrogen bond donors: 1	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.