MMsINC Database Search


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MMsINC code: MMs00894380

Type: Neutral
Formula: C₁₅H₂₄N₂O₃S

SMILES:

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

InChI:

InChI=1/C15H24N2O3S/c1-5-12(4)16-15(18)14(6-2)17-21(19,20)13-9-7-11(3)8-10-13/h7-10,12,14,17H,5-6H2,1-4H3,(H,16,18)/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7981 kcal/mol

Physical Properties
Molecular Weight: 312.434 g/mol	logS: -3.25452	SlogP: 1.96662	Reactive groups: 0

Topological Properties
Globularity: 0.117332	Sterimol/B1: 2.41171	Sterimol/B2: 4.35187	Sterimol/B3: 4.64059
Sterimol/B4: 6.78838	Sterimol/L: 15.3063

Surface and Volume Properties
Accessible surface: 562.889	Positive charged surface: 346.795	Negative charged surface: 216.094	Volume: 306.875
Hydrophobic surface: 405.251	Hydrophilic surface: 157.638

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.