MMsINC Database Search


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MMsINC code: MMs02384014

Type: Neutral
Formula: C₁₉H₂₈OS

SMILES:

SC1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C

InChI:

InChI=1/C19H28OS/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.258 kcal/mol

Physical Properties
Molecular Weight: 304.498 g/mol	logS: -5.65507	SlogP: 4.8167	Reactive groups: 1

Topological Properties
Globularity: 0.182479	Sterimol/B1: 2.2049	Sterimol/B2: 3.69349	Sterimol/B3: 5.24508
Sterimol/B4: 5.67855	Sterimol/L: 14.1262

Surface and Volume Properties
Accessible surface: 497.144	Positive charged surface: 328.763	Negative charged surface: 168.381	Volume: 308.375
Hydrophobic surface: 385.71	Hydrophilic surface: 111.434

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.