MMsINC Database Search


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MMsINC code: MMs02042745

Type: Neutral
Formula: C₁₆H₂₃NO₄S

SMILES:

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

InChI:

InChI=1/C16H23NO4S/c1-12(2)13-4-6-15(7-5-13)21-10-16(18)17(3)14-8-9-22(19,20)11-14/h4-7,12,14H,8-11H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3742 kcal/mol

Physical Properties
Molecular Weight: 325.429 g/mol	logS: -3.46798	SlogP: 1.8343	Reactive groups: 0

Topological Properties
Globularity: 0.0447152	Sterimol/B1: 2.33411	Sterimol/B2: 2.88746	Sterimol/B3: 4.93537
Sterimol/B4: 5.22076	Sterimol/L: 18.2085

Surface and Volume Properties
Accessible surface: 585.144	Positive charged surface: 361.527	Negative charged surface: 223.617	Volume: 308.625
Hydrophobic surface: 426.251	Hydrophilic surface: 158.893

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.