MMsINC Database Search


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MMsINC code: MMs01065460

Type: Neutral
Formula: C₁₇H₁₉N₃O₂S

SMILES:

S(C)c1nc(CCC)c(cn1)C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C17H19N3O2S/c1-4-5-15-14(10-18-17(20-15)23-3)16(22)19-13-8-6-12(7-9-13)11(2)21/h6-10H,4-5H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7053 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -5.22352	SlogP: 3.60587	Reactive groups: 0

Topological Properties
Globularity: 0.0370351	Sterimol/B1: 2.04811	Sterimol/B2: 2.46166	Sterimol/B3: 3.76325
Sterimol/B4: 9.15298	Sterimol/L: 18.0943

Surface and Volume Properties
Accessible surface: 596.293	Positive charged surface: 361.332	Negative charged surface: 234.96	Volume: 314.875
Hydrophobic surface: 446.107	Hydrophilic surface: 150.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.