MMsINC Database Search


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MMsINC code: MMs01191951

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S1CC(=O)N(CC(=O)NCc2ccncc2)C1c1cc(ccc1)C

InChI:

InChI=1/C18H19N3O2S/c1-13-3-2-4-15(9-13)18-21(17(23)12-24-18)11-16(22)20-10-14-5-7-19-8-6-14/h2-9,18H,10-12H2,1H3,(H,20,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8619 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -3.60272	SlogP: 2.64232	Reactive groups: 0

Topological Properties
Globularity: 0.101097	Sterimol/B1: 2.42798	Sterimol/B2: 2.51357	Sterimol/B3: 5.47755
Sterimol/B4: 9.45456	Sterimol/L: 15.4823

Surface and Volume Properties
Accessible surface: 603.444	Positive charged surface: 389.114	Negative charged surface: 214.329	Volume: 323.25
Hydrophobic surface: 467.119	Hydrophilic surface: 136.325

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