MMsINC Database Search


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MMsINC code: MMs01698169

Type: Neutral
Formula: C₁₅H₂₄N₂O₃S₂

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(NC(=O)CSC(C)(C)C)cc1

InChI:

InChI=1/C15H24N2O3S2/c1-11(2)17-22(19,20)13-8-6-12(7-9-13)16-14(18)10-21-15(3,4)5/h6-9,11,17H,10H2,1-5H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6357 kcal/mol

Physical Properties
Molecular Weight: 344.5 g/mol	logS: -4.05288	SlogP: 2.8435	Reactive groups: 0

Topological Properties
Globularity: 0.0485495	Sterimol/B1: 3.03446	Sterimol/B2: 3.14365	Sterimol/B3: 4.39582
Sterimol/B4: 5.83229	Sterimol/L: 19.0279

Surface and Volume Properties
Accessible surface: 601.201	Positive charged surface: 363.62	Negative charged surface: 237.581	Volume: 322.875
Hydrophobic surface: 361.89	Hydrophilic surface: 239.311

Pharmacophoric Properties
Hydrogen bond donors: 2	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.