MMsINC Database Search


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MMsINC code: MMs02075166

Type: Neutral
Formula: C₁₅H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NC(CC)C)c1cc2CCC(=O)N3CCc(c1)c23

InChI:

InChI=1/C15H20N2O3S/c1-3-10(2)16-21(19,20)13-8-11-4-5-14(18)17-7-6-12(9-13)15(11)17/h8-10,16H,3-7H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1728 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -2.42481	SlogP: 1.59864	Reactive groups: 0

Topological Properties
Globularity: 0.0981633	Sterimol/B1: 3.95913	Sterimol/B2: 4.09166	Sterimol/B3: 4.50099
Sterimol/B4: 4.67575	Sterimol/L: 15.3368

Surface and Volume Properties
Accessible surface: 513.89	Positive charged surface: 336.695	Negative charged surface: 177.195	Volume: 284.375
Hydrophobic surface: 360.643	Hydrophilic surface: 153.247

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.