MMsINC Database Search


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MMsINC code: MMs00512159

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S₂

SMILES:

s1c2cc(NC(=O)C)ccc2nc1SCC(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C18H17N3O3S2/c1-11(22)19-13-5-8-15-16(9-13)26-18(21-15)25-10-17(23)20-12-3-6-14(24-2)7-4-12/h3-9H,10H2,1-2H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0757 kcal/mol

Physical Properties
Molecular Weight: 387.484 g/mol	logS: -5.94939	SlogP: 3.9941	Reactive groups: 0

Topological Properties
Globularity: 0.0067334	Sterimol/B1: 2.53523	Sterimol/B2: 3.17933	Sterimol/B3: 4.08346
Sterimol/B4: 4.32689	Sterimol/L: 23.8024

Surface and Volume Properties
Accessible surface: 657.815	Positive charged surface: 389.583	Negative charged surface: 268.232	Volume: 344.375
Hydrophobic surface: 495.953	Hydrophilic surface: 161.862

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.