MMsINC Database Search


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MMsINC code: MMs00852129

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N(CC(=O)Nc1ccccc1CC)C

InChI:

InChI=1/C15H18N2O3S2/c1-3-12-7-4-5-8-13(12)16-14(18)11-17(2)22(19,20)15-9-6-10-21-15/h4-10H,3,11H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1818 kcal/mol

Physical Properties
Molecular Weight: 338.452 g/mol	logS: -3.93557	SlogP: 2.56967	Reactive groups: 0

Topological Properties
Globularity: 0.154473	Sterimol/B1: 2.62293	Sterimol/B2: 3.58672	Sterimol/B3: 4.48893
Sterimol/B4: 7.16298	Sterimol/L: 13.2026

Surface and Volume Properties
Accessible surface: 549.577	Positive charged surface: 316.088	Negative charged surface: 233.489	Volume: 305
Hydrophobic surface: 451.393	Hydrophilic surface: 98.184

Pharmacophoric Properties
Hydrogen bond donors: 1	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.