MMsINC Database Search


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MMsINC code: MMs02027668

Type: Neutral
Formula: C₁₇H₁₃N₃O₂S₂

SMILES:

S1\C(=C\c2cccnc2)\C(=O)N(c2ccc(NC(=O)C)cc2)C1=S

InChI:

InChI=1/C17H13N3O2S2/c1-11(21)19-13-4-6-14(7-5-13)20-16(22)15(24-17(20)23)9-12-3-2-8-18-10-12/h2-10H,1H3,(H,19,21)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.503 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -5.01312	SlogP: 3.4458	Reactive groups: 0

Topological Properties
Globularity: 0.0205952	Sterimol/B1: 2.59265	Sterimol/B2: 4.19352	Sterimol/B3: 4.24575
Sterimol/B4: 4.5544	Sterimol/L: 19.5187

Surface and Volume Properties
Accessible surface: 584.803	Positive charged surface: 315.517	Negative charged surface: 269.286	Volume: 311.625
Hydrophobic surface: 386.358	Hydrophilic surface: 198.445

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.