MMsINC Database Search


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MMsINC code: MMs02532088

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S₃

SMILES:

s1cccc1CNC(=O)C1CCCN(S(=O)(=O)c2sccc2)C1

InChI:

InChI=1/C15H18N2O3S3/c18-15(16-10-13-5-2-8-21-13)12-4-1-7-17(11-12)23(19,20)14-6-3-9-22-14/h2-3,5-6,8-9,12H,1,4,7,10-11H2,(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6544 kcal/mol

Physical Properties
Molecular Weight: 370.518 g/mol	logS: -3.31945	SlogP: 2.7931	Reactive groups: 0

Topological Properties
Globularity: 0.0502543	Sterimol/B1: 3.41756	Sterimol/B2: 3.9814	Sterimol/B3: 4.42281
Sterimol/B4: 5.33152	Sterimol/L: 18.811

Surface and Volume Properties
Accessible surface: 593.815	Positive charged surface: 302.763	Negative charged surface: 291.052	Volume: 319.5
Hydrophobic surface: 495.702	Hydrophilic surface: 98.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.