MMsINC Database Search


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MMsINC code: MMs03788603

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

S1CCC(=O)N(Cc2cccnc2)C1c1ccc(OC)cc1

InChI:

InChI=1/C17H18N2O2S/c1-21-15-6-4-14(5-7-15)17-19(16(20)8-10-22-17)12-13-3-2-9-18-11-13/h2-7,9,11,17H,8,10,12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6938 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -2.88853	SlogP: 3.6164	Reactive groups: 0

Topological Properties
Globularity: 0.158393	Sterimol/B1: 2.92772	Sterimol/B2: 4.51947	Sterimol/B3: 5.42473
Sterimol/B4: 5.99181	Sterimol/L: 13.8102

Surface and Volume Properties
Accessible surface: 523.889	Positive charged surface: 368.634	Negative charged surface: 155.255	Volume: 298.75
Hydrophobic surface: 436.43	Hydrophilic surface: 87.459

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.