MMsINC Database Search


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MMsINC code: MMs00132995

Type: Neutral
Formula: C₁₇H₁₉N₃O₂S

SMILES:

s1c2nc3cc(OC)ccc3cc2c(N)c1C(=O)N(CC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.272 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -4.85709	SlogP: 3.5223	Reactive groups: 0

Topological Properties
Globularity: 0.0244706	Sterimol/B1: 2.07768	Sterimol/B2: 4.39296	Sterimol/B3: 4.41884
Sterimol/B4: 5.0292	Sterimol/L: 18.6475

Surface and Volume Properties
Accessible surface: 560.547	Positive charged surface: 373.319	Negative charged surface: 176.368	Volume: 304.5
Hydrophobic surface: 407.788	Hydrophilic surface: 152.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.