MMsINC Database Search


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MMsINC code: MMs00282135

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCC)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C15H18N2O3S/c1-3-16-15(18)11-17(21(2,19)20)14-10-6-8-12-7-4-5-9-13(12)14/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)=63.3234 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -3.6761	SlogP: 1.7419	Reactive groups: 0

Topological Properties
Globularity: 0.204814	Sterimol/B1: 2.3857	Sterimol/B2: 3.66393	Sterimol/B3: 5.48723
Sterimol/B4: 7.13723	Sterimol/L: 14.9043

Surface and Volume Properties
Accessible surface: 526.175	Positive charged surface: 308.341	Negative charged surface: 209.109	Volume: 284
Hydrophobic surface: 418.91	Hydrophilic surface: 107.265

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.