MMsINC Database Search


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MMsINC code: MMs00107356

Type: Neutral
Formula: C₁₉H₂₃NOS

SMILES:

S(Cc1cc(cc(c1)C)C)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H23NOS/c1-14-9-15(2)11-17(10-14)12-22-13-19(21)20-16(3)18-7-5-4-6-8-18/h4-11,16H,12-13H2,1-3H3,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7538 kcal/mol

Physical Properties
Molecular Weight: 313.465 g/mol	logS: -5.56584	SlogP: 4.77594	Reactive groups: 0

Topological Properties
Globularity: 0.0473906	Sterimol/B1: 2.31357	Sterimol/B2: 3.5758	Sterimol/B3: 4.13921
Sterimol/B4: 7.25555	Sterimol/L: 18.735

Surface and Volume Properties
Accessible surface: 627.271	Positive charged surface: 385.457	Negative charged surface: 241.814	Volume: 326.125
Hydrophobic surface: 540.275	Hydrophilic surface: 86.996

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.