MMsINC Database Search


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MMsINC code: MMs00983010

Type: Neutral
Formula: C₁₈H₂₁NO₄S₂

SMILES:

s1cccc1CN(C(=O)COc1ccc(cc1)C)C1CCS(=O)(=O)C1

InChI:

InChI=1/C18H21NO4S2/c1-14-4-6-16(7-5-14)23-12-18(20)19(11-17-3-2-9-24-17)15-8-10-25(21,22)13-15/h2-7,9,15H,8,10-13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3851 kcal/mol

Physical Properties
Molecular Weight: 379.501 g/mol	logS: -4.01211	SlogP: 2.91762	Reactive groups: 0

Topological Properties
Globularity: 0.0686007	Sterimol/B1: 3.62486	Sterimol/B2: 3.63986	Sterimol/B3: 5.78039
Sterimol/B4: 6.56148	Sterimol/L: 16.7614

Surface and Volume Properties
Accessible surface: 611.974	Positive charged surface: 323.244	Negative charged surface: 288.729	Volume: 340.875
Hydrophobic surface: 502.34	Hydrophilic surface: 109.634

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.