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MMsINC code: MMs00436433

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S₂

SMILES:

s1c2N=C(SCC(=O)Nc3ccc(cc3C)C)N(C)C(=O)c2cc1C

InChI:

InChI=1/C18H19N3O2S2/c1-10-5-6-14(11(2)7-10)19-15(22)9-24-18-20-16-13(8-12(3)25-16)17(23)21(18)4/h5-8H,9H2,1-4H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6527 kcal/mol

Physical Properties
Molecular Weight: 373.501 g/mol	logS: -6.04252	SlogP: 4.11836	Reactive groups: 0

Topological Properties
Globularity: 0.0145084	Sterimol/B1: 2.79884	Sterimol/B2: 3.0432	Sterimol/B3: 5.13052
Sterimol/B4: 5.50765	Sterimol/L: 19.7079

Surface and Volume Properties
Accessible surface: 645.565	Positive charged surface: 382.51	Negative charged surface: 263.055	Volume: 344.5
Hydrophobic surface: 537.284	Hydrophilic surface: 108.281

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.