MMsINC Database Search


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MMsINC code: MMs00443956

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S₂

SMILES:

s1c(C)c(S(=O)(=O)NCCc2ccccc2)cc1C(=O)NC

InChI:

InChI=1/C15H18N2O3S2/c1-11-14(10-13(21-11)15(18)16-2)22(19,20)17-9-8-12-6-4-3-5-7-12/h3-7,10,17H,8-9H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0739 kcal/mol

Physical Properties
Molecular Weight: 338.452 g/mol	logS: -3.31842	SlogP: 1.93709	Reactive groups: 0

Topological Properties
Globularity: 0.121021	Sterimol/B1: 2.54882	Sterimol/B2: 2.60823	Sterimol/B3: 5.96013
Sterimol/B4: 8.32533	Sterimol/L: 14.8722

Surface and Volume Properties
Accessible surface: 583.178	Positive charged surface: 328.804	Negative charged surface: 254.375	Volume: 302.75
Hydrophobic surface: 454.335	Hydrophilic surface: 128.843

Pharmacophoric Properties
Hydrogen bond donors: 2	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.