MMsINC Database Search


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MMsINC code: MMs02058682

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CNC(=O)C(=O)NCC

InChI:

InChI=1/C17H20N2O4S2/c1-3-18-16(20)17(21)19-11-15(14-5-4-10-24-14)25(22,23)13-8-6-12(2)7-9-13/h4-10,15H,3,11H2,1-2H3,(H,18,20)(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6347 kcal/mol

Physical Properties
Molecular Weight: 380.489 g/mol	logS: -4.24641	SlogP: 1.91932	Reactive groups: 0

Topological Properties
Globularity: 0.0406637	Sterimol/B1: 3.82643	Sterimol/B2: 3.84695	Sterimol/B3: 4.08461
Sterimol/B4: 6.60431	Sterimol/L: 18.8493

Surface and Volume Properties
Accessible surface: 623.787	Positive charged surface: 361.864	Negative charged surface: 261.923	Volume: 340.875
Hydrophobic surface: 465.317	Hydrophilic surface: 158.47

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.