MMsINC Database Search


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MMsINC code: MMs02056860

Type: Neutral
Formula: C₁₅H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(C)C)N1CCC2(Oc3c(cccc3)C(=O)C2)CC1

InChI:

InChI=1/C15H20N2O4S/c1-16(2)22(19,20)17-9-7-15(8-10-17)11-13(18)12-5-3-4-6-14(12)21-15/h3-6H,7-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2563 kcal/mol

Physical Properties
Molecular Weight: 324.401 g/mol	logS: -1.98022	SlogP: 1.2928	Reactive groups: 0

Topological Properties
Globularity: 0.1271	Sterimol/B1: 2.95434	Sterimol/B2: 3.23697	Sterimol/B3: 4.41649
Sterimol/B4: 6.40703	Sterimol/L: 14.3462

Surface and Volume Properties
Accessible surface: 521.465	Positive charged surface: 354.144	Negative charged surface: 167.321	Volume: 290.875
Hydrophobic surface: 430.051	Hydrophilic surface: 91.414

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.