MMsINC Database Search


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MMsINC code: MMs03323720

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

S=C(Nc1ccccc1)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C17H18N2O2S/c1-21-16(20)15(12-13-8-4-2-5-9-13)19-17(22)18-14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H2,18,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.025 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -4.88237	SlogP: 2.75727	Reactive groups: 0

Topological Properties
Globularity: 0.101971	Sterimol/B1: 1.969	Sterimol/B2: 3.56217	Sterimol/B3: 3.78469
Sterimol/B4: 10.9881	Sterimol/L: 13.4718

Surface and Volume Properties
Accessible surface: 575.263	Positive charged surface: 341.716	Negative charged surface: 233.547	Volume: 304.5
Hydrophobic surface: 478.652	Hydrophilic surface: 96.611

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.