MMsINC Database Search


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MMsINC code: MMs00251972

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C15H22N2O3S/c1-11(2)16-15(18)14-5-4-10-17(14)21(19,20)13-8-6-12(3)7-9-13/h6-9,11,14H,4-5,10H2,1-3H3,(H,16,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0842 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -3.15173	SlogP: 1.67272	Reactive groups: 0

Topological Properties
Globularity: 0.114519	Sterimol/B1: 2.43211	Sterimol/B2: 2.63354	Sterimol/B3: 5.38308
Sterimol/B4: 8.08046	Sterimol/L: 14.7103

Surface and Volume Properties
Accessible surface: 546.888	Positive charged surface: 351.803	Negative charged surface: 195.085	Volume: 294.375
Hydrophobic surface: 440.152	Hydrophilic surface: 106.736

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.