MMsINC Database Search


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MMsINC code: MMs01469398

Type: Neutral
Formula: C₁₅H₂₀N₂O₂S

SMILES:

S(C)c1ccc(cc1)CN1C(=O)C(NC1=O)CC(C)C

InChI:

InChI=1/C15H20N2O2S/c1-10(2)8-13-14(18)17(15(19)16-13)9-11-4-6-12(20-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,16,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7938 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -4.38321	SlogP: 3.1414	Reactive groups: 0

Topological Properties
Globularity: 0.106374	Sterimol/B1: 2.36627	Sterimol/B2: 3.12369	Sterimol/B3: 4.92382
Sterimol/B4: 7.28531	Sterimol/L: 15.0913

Surface and Volume Properties
Accessible surface: 536.9	Positive charged surface: 320.322	Negative charged surface: 216.578	Volume: 284.125
Hydrophobic surface: 352.564	Hydrophilic surface: 184.336

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