MMsINC Database Search


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MMsINC code: MMs03612678

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NC(=O)NC1CCCCC1O)c1ccc(cc1)C

InChI:

InChI=1/C14H20N2O4S/c1-10-6-8-11(9-7-10)21(19,20)16-14(18)15-12-4-2-3-5-13(12)17/h6-9,12-13,17H,2-5H2,1H3,(H2,15,16,18)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.3679 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -2.87858	SlogP: 1.28642	Reactive groups: 0

Topological Properties
Globularity: 0.106023	Sterimol/B1: 2.4868	Sterimol/B2: 3.39508	Sterimol/B3: 3.84734
Sterimol/B4: 6.94966	Sterimol/L: 15.4825

Surface and Volume Properties
Accessible surface: 538.241	Positive charged surface: 333.734	Negative charged surface: 204.507	Volume: 280.875
Hydrophobic surface: 388.607	Hydrophilic surface: 149.634

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.