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MMsINC code: MMs00315489

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

S(Cc1ccccc1)C(C(=O)NCc1ccccc1C)C

InChI:

InChI=1/C18H21NOS/c1-14-8-6-7-11-17(14)12-19-18(20)15(2)21-13-16-9-4-3-5-10-16/h3-11,15H,12-13H2,1-2H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1445 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -5.09192	SlogP: 4.46592	Reactive groups: 0

Topological Properties
Globularity: 0.0373562	Sterimol/B1: 2.1824	Sterimol/B2: 3.28483	Sterimol/B3: 3.55239
Sterimol/B4: 6.39922	Sterimol/L: 18.7984

Surface and Volume Properties
Accessible surface: 579.217	Positive charged surface: 333.433	Negative charged surface: 245.785	Volume: 308
Hydrophobic surface: 489.332	Hydrophilic surface: 89.885

Pharmacophoric Properties
Hydrogen bond donors: 1	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.