MMsINC Database Search


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MMsINC code: MMs02015552

Type: Neutral
Formula: C₁₇H₁₃N₃O₂S₂

SMILES:

s1c2cc(OCC)ccc2nc1NC(=O)c1cc2scnc2cc1

InChI:

InChI=1/C17H13N3O2S2/c1-2-22-11-4-6-13-15(8-11)24-17(19-13)20-16(21)10-3-5-12-14(7-10)23-9-18-12/h3-9H,2H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8128 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -5.70442	SlogP: 4.557	Reactive groups: 0

Topological Properties
Globularity: 0.00288895	Sterimol/B1: 2.37629	Sterimol/B2: 2.37656	Sterimol/B3: 4.37072
Sterimol/B4: 4.51778	Sterimol/L: 21.3552

Surface and Volume Properties
Accessible surface: 593.846	Positive charged surface: 327.705	Negative charged surface: 266.142	Volume: 310.25
Hydrophobic surface: 436.399	Hydrophilic surface: 157.447

Pharmacophoric Properties
Hydrogen bond donors: 1	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.