MMsINC Database Search


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MMsINC code: MMs00036886

Type: Neutral
Formula: C₁₅H₂₄N₂O₃S₂

SMILES:

s1cccc1CNC(=O)CC1CCN(S(=O)(=O)C)CC1CC

InChI:

InChI=1/C15H24N2O3S2/c1-3-12-11-17(22(2,19)20)7-6-13(12)9-15(18)16-10-14-5-4-8-21-14/h4-5,8,12-13H,3,6-7,9-11H2,1-2H3,(H,16,18)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8495 kcal/mol

Physical Properties
Molecular Weight: 344.5 g/mol	logS: -2.44934	SlogP: 2.3285	Reactive groups: 0

Topological Properties
Globularity: 0.079123	Sterimol/B1: 2.14468	Sterimol/B2: 3.83757	Sterimol/B3: 4.21974
Sterimol/B4: 6.81473	Sterimol/L: 17.1987

Surface and Volume Properties
Accessible surface: 571.593	Positive charged surface: 336.819	Negative charged surface: 234.774	Volume: 315.125
Hydrophobic surface: 442.753	Hydrophilic surface: 128.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.