MMsINC Database Search


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MMsINC code: MMs01713786

Type: Neutral
Formula: C₁₅H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC(CC)C

InChI:

InChI=1/C15H24N2O3S/c1-5-12(4)16-15(18)13-9-8-10-14(11-13)21(19,20)17(6-2)7-3/h8-12H,5-7H2,1-4H3,(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4207 kcal/mol

Physical Properties
Molecular Weight: 312.434 g/mol	logS: -2.95518	SlogP: 2.2454	Reactive groups: 0

Topological Properties
Globularity: 0.0847153	Sterimol/B1: 3.03752	Sterimol/B2: 4.58921	Sterimol/B3: 5.00997
Sterimol/B4: 5.53279	Sterimol/L: 15.5028

Surface and Volume Properties
Accessible surface: 566.503	Positive charged surface: 354.224	Negative charged surface: 212.279	Volume: 307.375
Hydrophobic surface: 395.897	Hydrophilic surface: 170.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.