MMsINC Database Search


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MMsINC code: MMs01611504

Type: Neutral
Formula: C₁₇H₁₇NO₂S

SMILES:

S1CCC(NC(=O)c2cc(OC)ccc2)c2c1cccc2

InChI:

InChI=1/C17H17NO2S/c1-20-13-6-4-5-12(11-13)17(19)18-15-9-10-21-16-8-3-2-7-14(15)16/h2-8,11,15H,9-10H2,1H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8288 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -4.7213	SlogP: 3.7576	Reactive groups: 0

Topological Properties
Globularity: 0.0656923	Sterimol/B1: 2.99263	Sterimol/B2: 4.41599	Sterimol/B3: 4.70464
Sterimol/B4: 5.21885	Sterimol/L: 15.8624

Surface and Volume Properties
Accessible surface: 529.925	Positive charged surface: 328.359	Negative charged surface: 201.566	Volume: 286.25
Hydrophobic surface: 450.512	Hydrophilic surface: 79.413

Pharmacophoric Properties
Hydrogen bond donors: 1	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.