MMsINC Database Search


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MMsINC code: MMs01305074

Type: Neutral
Formula: C₁₇H₂₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C17H28N2O3S/c1-16(2,3)12-17(4,5)18-15(20)13-9-8-10-14(11-13)23(21,22)19(6)7/h8-11H,12H2,1-7H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.496 kcal/mol

Physical Properties
Molecular Weight: 340.488 g/mol	logS: -4.17363	SlogP: 2.8815	Reactive groups: 0

Topological Properties
Globularity: 0.112951	Sterimol/B1: 2.84313	Sterimol/B2: 3.86812	Sterimol/B3: 4.15121
Sterimol/B4: 6.30841	Sterimol/L: 15.7629

Surface and Volume Properties
Accessible surface: 577.676	Positive charged surface: 379.273	Negative charged surface: 198.403	Volume: 334.25
Hydrophobic surface: 425.406	Hydrophilic surface: 152.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.