MMsINC Database Search


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MMsINC code: MMs03781181

Type: Neutral
Formula: C₁₇H₁₅NOS

SMILES:

S1CCN2C1(c1c(ccc(c1)C)C2=O)c1ccccc1

InChI:

InChI=1/C17H15NOS/c1-12-7-8-14-15(11-12)17(13-5-3-2-4-6-13)18(16(14)19)9-10-20-17/h2-8,11H,9-10H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7531 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -4.98592	SlogP: 3.71022	Reactive groups: 0

Topological Properties
Globularity: 0.25454	Sterimol/B1: 3.67641	Sterimol/B2: 3.84516	Sterimol/B3: 4.81542
Sterimol/B4: 6.09671	Sterimol/L: 11.3735

Surface and Volume Properties
Accessible surface: 489.817	Positive charged surface: 283.906	Negative charged surface: 205.911	Volume: 270.5
Hydrophobic surface: 419.522	Hydrophilic surface: 70.295

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.