MMsINC Database Search


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MMsINC code: MMs00626540

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

S(C(C(=O)Nc1ccc(NC(=O)C)cc1)C)c1ccccc1

InChI:

InChI=1/C17H18N2O2S/c1-12(22-16-6-4-3-5-7-16)17(21)19-15-10-8-14(9-11-15)18-13(2)20/h3-12H,1-2H3,(H,18,20)(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8524 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -4.93937	SlogP: 3.7643	Reactive groups: 0

Topological Properties
Globularity: 0.0524042	Sterimol/B1: 1.98457	Sterimol/B2: 2.9371	Sterimol/B3: 4.1368
Sterimol/B4: 8.97315	Sterimol/L: 15.977

Surface and Volume Properties
Accessible surface: 569.093	Positive charged surface: 321.382	Negative charged surface: 247.711	Volume: 302.625
Hydrophobic surface: 435.986	Hydrophilic surface: 133.107

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.