MMsINC Database Search


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MMsINC code: MMs00873957

Type: Neutral
Formula: C₁₅H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(CC1=Cc2c(NC1=O)cccc2)CCCC)C

InChI:

InChI=1/C15H20N2O3S/c1-3-4-9-17(21(2,19)20)11-13-10-12-7-5-6-8-14(12)16-15(13)18/h5-8,10H,3-4,9,11H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7111 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -3.15302	SlogP: 2.0838	Reactive groups: 0

Topological Properties
Globularity: 0.0507049	Sterimol/B1: 2.59419	Sterimol/B2: 3.09914	Sterimol/B3: 4.16352
Sterimol/B4: 7.24451	Sterimol/L: 15.7224

Surface and Volume Properties
Accessible surface: 528.284	Positive charged surface: 323.056	Negative charged surface: 205.228	Volume: 290
Hydrophobic surface: 394.623	Hydrophilic surface: 133.661

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.