MMsINC Database Search


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MMsINC code: MMs02075265

Type: Neutral
Formula: C₁₅H₂₀N₂O₃S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8915 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -2.55025	SlogP: 1.59864	Reactive groups: 0

Topological Properties
Globularity: 0.128937	Sterimol/B1: 3.57771	Sterimol/B2: 3.94557	Sterimol/B3: 4.27637
Sterimol/B4: 5.61191	Sterimol/L: 13.6588

Surface and Volume Properties
Accessible surface: 501.643	Positive charged surface: 327.597	Negative charged surface: 174.046	Volume: 279.5
Hydrophobic surface: 341.804	Hydrophilic surface: 159.839

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.