MMsINC Database Search


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MMsINC code: MMs03333364

Type: Neutral
Formula: C₁₇H₂₃NO₂S

SMILES:

S1CC(NC12CCC(CC2)c1ccccc1)C(OCC)=O

InChI:

InChI=1/C17H23NO2S/c1-2-20-16(19)15-12-21-17(18-15)10-8-14(9-11-17)13-6-4-3-5-7-13/h3-7,14-15,18H,2,8-12H2,1H3/t14-,15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1799 kcal/mol

Physical Properties
Molecular Weight: 305.442 g/mol	logS: -4.26284	SlogP: 3.3086	Reactive groups: 0

Topological Properties
Globularity: 0.0499241	Sterimol/B1: 3.54324	Sterimol/B2: 3.56219	Sterimol/B3: 3.83563
Sterimol/B4: 4.5003	Sterimol/L: 18.8333

Surface and Volume Properties
Accessible surface: 562.516	Positive charged surface: 385.824	Negative charged surface: 176.692	Volume: 303.625
Hydrophobic surface: 464.046	Hydrophilic surface: 98.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.