MMsINC Database Search


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MMsINC code: MMs03700846

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

S1CC(=O)N(Cc2cccnc2)C1c1ccc(OCC)cc1

InChI:

InChI=1/C17H18N2O2S/c1-2-21-15-7-5-14(6-8-15)17-19(16(20)12-22-17)11-13-4-3-9-18-10-13/h3-10,17H,2,11-12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5276 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -3.33382	SlogP: 3.6164	Reactive groups: 0

Topological Properties
Globularity: 0.0970649	Sterimol/B1: 3.00232	Sterimol/B2: 4.39723	Sterimol/B3: 4.5064
Sterimol/B4: 6.70385	Sterimol/L: 15.5108

Surface and Volume Properties
Accessible surface: 549.419	Positive charged surface: 364.122	Negative charged surface: 185.296	Volume: 301.25
Hydrophobic surface: 425.466	Hydrophilic surface: 123.953

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.