MMsINC Database Search


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MMsINC code: MMs01912383

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S₂

SMILES:

s1c2c(nc1SCC(=O)N\N=C(/CC)\c1ccc(O)cc1)cccc2

InChI:

InChI=1/C18H17N3O2S2/c1-2-14(12-7-9-13(22)10-8-12)20-21-17(23)11-24-18-19-15-5-3-4-6-16(15)25-18/h3-10,22H,2,11H2,1H3,(H,21,23)/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.894 kcal/mol

Physical Properties
Molecular Weight: 371.485 g/mol	logS: -6.01882	SlogP: 4.0245	Reactive groups: 0

Topological Properties
Globularity: 0.0211447	Sterimol/B1: 2.35361	Sterimol/B2: 2.65913	Sterimol/B3: 3.8327
Sterimol/B4: 8.4155	Sterimol/L: 18.8833

Surface and Volume Properties
Accessible surface: 631.705	Positive charged surface: 337.324	Negative charged surface: 294.381	Volume: 336
Hydrophobic surface: 433.236	Hydrophilic surface: 198.469

Pharmacophoric Properties
Hydrogen bond donors: 2	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.