MMsINC Database Search


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MMsINC code: MMs02913285

Type: Neutral
Formula: C₁₅H₂₄N₂O₃S

SMILES:

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

InChI:

InChI=1/C15H24N2O3S/c1-5-12(4)15(18)16-13-8-10-14(11-9-13)21(19,20)17(6-2)7-3/h8-12H,5-7H2,1-4H3,(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9456 kcal/mol

Physical Properties
Molecular Weight: 312.434 g/mol	logS: -3.08107	SlogP: 2.7017	Reactive groups: 0

Topological Properties
Globularity: 0.0445955	Sterimol/B1: 3.4057	Sterimol/B2: 3.84716	Sterimol/B3: 4.32781
Sterimol/B4: 4.83404	Sterimol/L: 17.5026

Surface and Volume Properties
Accessible surface: 564.846	Positive charged surface: 361.671	Negative charged surface: 203.175	Volume: 304.875
Hydrophobic surface: 395.198	Hydrophilic surface: 169.648

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.