MMsINC Database Search


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MMsINC code: MMs01511034

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

S(C)c1ccc(cc1)CN1C(=O)C(NC1=O)C1CCCCC1

InChI:

InChI=1/C17H22N2O2S/c1-22-14-9-7-12(8-10-14)11-19-16(20)15(18-17(19)21)13-5-3-2-4-6-13/h7-10,13,15H,2-6,11H2,1H3,(H,18,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0763 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -4.99816	SlogP: 3.6756	Reactive groups: 0

Topological Properties
Globularity: 0.129321	Sterimol/B1: 2.30147	Sterimol/B2: 3.59414	Sterimol/B3: 4.28251
Sterimol/B4: 8.2918	Sterimol/L: 13.8651

Surface and Volume Properties
Accessible surface: 553.459	Positive charged surface: 358.808	Negative charged surface: 194.651	Volume: 307.75
Hydrophobic surface: 418.211	Hydrophilic surface: 135.248

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.