MMsINC Database Search


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MMsINC code: MMs01142306

Type: Neutral
Formula: C₁₉H₂₃NOS

SMILES:

s1c2c(cc1)C(N(CC2)C(=O)CC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C19H23NOS/c1-13(2)12-18(21)20-10-8-17-16(9-11-22-17)19(20)15-6-4-14(3)5-7-15/h4-7,9,11,13,19H,8,10,12H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2157 kcal/mol

Physical Properties
Molecular Weight: 313.465 g/mol	logS: -4.89695	SlogP: 4.67219	Reactive groups: 0

Topological Properties
Globularity: 0.149704	Sterimol/B1: 2.43025	Sterimol/B2: 3.85346	Sterimol/B3: 4.16781
Sterimol/B4: 9.45895	Sterimol/L: 14.4087

Surface and Volume Properties
Accessible surface: 569.514	Positive charged surface: 339.055	Negative charged surface: 230.46	Volume: 319.75
Hydrophobic surface: 508.411	Hydrophilic surface: 61.103

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.