MMsINC Database Search


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MMsINC code: MMs01112590

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC(CC)C)c1ccc(cc1)C)C

InChI:

InChI=1/C14H22N2O3S/c1-5-12(3)15-14(17)10-16(20(4,18)19)13-8-6-11(2)7-9-13/h6-9,12H,5,10H2,1-4H3,(H,15,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3615 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -2.80112	SlogP: 1.67572	Reactive groups: 0

Topological Properties
Globularity: 0.123865	Sterimol/B1: 3.78362	Sterimol/B2: 3.78378	Sterimol/B3: 4.86288
Sterimol/B4: 5.31901	Sterimol/L: 15.2401

Surface and Volume Properties
Accessible surface: 539.079	Positive charged surface: 331.294	Negative charged surface: 207.785	Volume: 286.75
Hydrophobic surface: 410.017	Hydrophilic surface: 129.062

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.