MMsINC Database Search


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MMsINC code: MMs01479686

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(C)c1ccc(cc1)CN1C(=O)C2(NC1=O)CCCC2

InChI:

InChI=1/C15H18N2O2S/c1-20-12-6-4-11(5-7-12)10-17-13(18)15(16-14(17)19)8-2-3-9-15/h4-7H,2-3,8-10H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0464 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -3.77971	SlogP: 3.0395	Reactive groups: 0

Topological Properties
Globularity: 0.0960705	Sterimol/B1: 2.18469	Sterimol/B2: 3.23211	Sterimol/B3: 3.88783
Sterimol/B4: 6.62242	Sterimol/L: 15.1146

Surface and Volume Properties
Accessible surface: 514.883	Positive charged surface: 313.108	Negative charged surface: 201.775	Volume: 274.5
Hydrophobic surface: 381.724	Hydrophilic surface: 133.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.