MMsINC Database Search


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MMsINC code: MMs03896859

Type: Neutral
Formula: C₁₇H₂₅NO₃S

SMILES:

S(CCC(NC(=O)c1ccc(cc1)C(C)(C)C)C(OC)=O)C

InChI:

InChI=1/C17H25NO3S/c1-17(2,3)13-8-6-12(7-9-13)15(19)18-14(10-11-22-5)16(20)21-4/h6-9,14H,10-11H2,1-5H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5928 kcal/mol

Physical Properties
Molecular Weight: 323.457 g/mol	logS: -5.15241	SlogP: 3.0086	Reactive groups: 0

Topological Properties
Globularity: 0.0716971	Sterimol/B1: 3.5209	Sterimol/B2: 4.19459	Sterimol/B3: 4.73936
Sterimol/B4: 8.1611	Sterimol/L: 15.6852

Surface and Volume Properties
Accessible surface: 618.684	Positive charged surface: 399.456	Negative charged surface: 219.229	Volume: 325.625
Hydrophobic surface: 466.611	Hydrophilic surface: 152.073

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.