MMsINC Database Search


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MMsINC code: MMs02037082

Type: Neutral
Formula: C₁₅H₂₁NO₄S

SMILES:

S1(=O)(=O)CC(N(C(=O)COc2ccc(cc2)C)C)(CC1)C

InChI:

InChI=1/C15H21NO4S/c1-12-4-6-13(7-5-12)20-10-14(17)16(3)15(2)8-9-21(18,19)11-15/h4-7H,8-11H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2634 kcal/mol

Physical Properties
Molecular Weight: 311.402 g/mol	logS: -2.76475	SlogP: 1.40942	Reactive groups: 0

Topological Properties
Globularity: 0.0699024	Sterimol/B1: 3.8325	Sterimol/B2: 4.08211	Sterimol/B3: 4.1905
Sterimol/B4: 4.65958	Sterimol/L: 16.9329

Surface and Volume Properties
Accessible surface: 534.483	Positive charged surface: 316.728	Negative charged surface: 217.755	Volume: 289.25
Hydrophobic surface: 421.74	Hydrophilic surface: 112.743

Pharmacophoric Properties
Hydrogen bond donors: 0	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.