MMsINC Database Search


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MMsINC code: MMs00369612

Type: Neutral
Formula: C₁₅H₂₁NO₄S

SMILES:

S1(=O)(=O)CC(NC(=O)COc2c(cc(cc2C)C)C)CC1

InChI:

InChI=1/C15H21NO4S/c1-10-6-11(2)15(12(3)7-10)20-8-14(17)16-13-4-5-21(18,19)9-13/h6-7,13H,4-5,8-9H2,1-3H3,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9335 kcal/mol

Physical Properties
Molecular Weight: 311.402 g/mol	logS: -2.86447	SlogP: 1.29396	Reactive groups: 0

Topological Properties
Globularity: 0.0386271	Sterimol/B1: 2.65564	Sterimol/B2: 3.98705	Sterimol/B3: 4.67953
Sterimol/B4: 4.79922	Sterimol/L: 17.0893

Surface and Volume Properties
Accessible surface: 561.374	Positive charged surface: 336.411	Negative charged surface: 224.964	Volume: 291.625
Hydrophobic surface: 441.003	Hydrophilic surface: 120.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.