MMsINC Database Search


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MMsINC code: MMs02646038

Type: Neutral
Formula: C₁₉H₂₈N₂O₂S

SMILES:

S1CC(N(C(=O)C(C)C)C1CCC)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C19H28N2O2S/c1-6-7-17-21(19(23)12(2)3)16(11-24-17)18(22)20-15-9-8-13(4)14(5)10-15/h8-10,12,16-17H,6-7,11H2,1-5H3,(H,20,22)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0494 kcal/mol

Physical Properties
Molecular Weight: 348.511 g/mol	logS: -5.07794	SlogP: 3.96814	Reactive groups: 0

Topological Properties
Globularity: 0.187907	Sterimol/B1: 2.50458	Sterimol/B2: 3.49861	Sterimol/B3: 5.72121
Sterimol/B4: 10.2308	Sterimol/L: 14.3431

Surface and Volume Properties
Accessible surface: 623.684	Positive charged surface: 407.047	Negative charged surface: 216.638	Volume: 353.25
Hydrophobic surface: 491.634	Hydrophilic surface: 132.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.