MMsINC Database Search


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MMsINC code: MMs00922645

Type: Neutral
Formula: C₁₈H₂₁NO₄S₂

SMILES:

S(=O)(=O)(N(Cc1ccccc1)Cc1ccccc1)C1CCS(=O)(=O)C1

InChI:

InChI=1/C18H21NO4S2/c20-24(21)12-11-18(15-24)25(22,23)19(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1454 kcal/mol

Physical Properties
Molecular Weight: 379.501 g/mol	logS: -3.47216	SlogP: 2.7385	Reactive groups: 0

Topological Properties
Globularity: 0.104436	Sterimol/B1: 3.9959	Sterimol/B2: 4.08076	Sterimol/B3: 4.69273
Sterimol/B4: 6.51558	Sterimol/L: 15.0798

Surface and Volume Properties
Accessible surface: 553.683	Positive charged surface: 290.063	Negative charged surface: 263.62	Volume: 337.5
Hydrophobic surface: 431.427	Hydrophilic surface: 122.256

Pharmacophoric Properties
Hydrogen bond donors: 0	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.