MMsINC Database Search


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MMsINC code: MMs01122157

Type: Neutral
Formula: C₁₈H₂₅NO₃S

SMILES:

S1CC(N(C(=O)C(C)C)C1c1ccccc1)C(OCC(C)C)=O

InChI:

InChI=1/C18H25NO3S/c1-12(2)10-22-18(21)15-11-23-17(14-8-6-5-7-9-14)19(15)16(20)13(3)4/h5-9,12-13,15,17H,10-11H2,1-4H3/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8638 kcal/mol

Physical Properties
Molecular Weight: 335.468 g/mol	logS: -3.99629	SlogP: 3.5799	Reactive groups: 0

Topological Properties
Globularity: 0.133564	Sterimol/B1: 3.63266	Sterimol/B2: 3.7002	Sterimol/B3: 5.10422
Sterimol/B4: 5.91991	Sterimol/L: 16.2212

Surface and Volume Properties
Accessible surface: 588.472	Positive charged surface: 382.833	Negative charged surface: 205.639	Volume: 332.5
Hydrophobic surface: 442.678	Hydrophilic surface: 145.794

Pharmacophoric Properties
Hydrogen bond donors: 0	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.