MMsINC Database Search


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MMsINC code: MMs02267992

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(C(=O)C)CCC1N(O)CCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C15H18N2O2S/c1-10(18)20-9-7-14-15-12(6-8-17(14)19)11-4-2-3-5-13(11)16-15/h2-5,14,16,19H,6-9H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2855 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -3.14378	SlogP: 3.22157	Reactive groups: 0

Topological Properties
Globularity: 0.0273196	Sterimol/B1: 2.5646	Sterimol/B2: 3.39139	Sterimol/B3: 3.57654
Sterimol/B4: 6.53203	Sterimol/L: 17.0318

Surface and Volume Properties
Accessible surface: 526.302	Positive charged surface: 336.019	Negative charged surface: 185.232	Volume: 275.5
Hydrophobic surface: 395.83	Hydrophilic surface: 130.472

Pharmacophoric Properties
Hydrogen bond donors: 2	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.