MMsINC Database Search


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MMsINC code: MMs01854588

Type: Neutral
Formula: C₁₆H₁₃N₃O₃S₂

SMILES:

S1\C(=C\c2n(ccc2)C)\C(=O)N(NC(=O)c2ccccc2O)C1=S

InChI:

InChI=1/C16H13N3O3S2/c1-18-8-4-5-10(18)9-13-15(22)19(16(23)24-13)17-14(21)11-6-2-3-7-12(11)20/h2-9,20H,1H3,(H,17,21)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2491 kcal/mol

Physical Properties
Molecular Weight: 359.43 g/mol	logS: -4.41854	SlogP: 2.6361	Reactive groups: 0

Topological Properties
Globularity: 0.122463	Sterimol/B1: 2.35552	Sterimol/B2: 3.8667	Sterimol/B3: 5.82842
Sterimol/B4: 6.99965	Sterimol/L: 15.0048

Surface and Volume Properties
Accessible surface: 569.336	Positive charged surface: 282.597	Negative charged surface: 286.739	Volume: 311.375
Hydrophobic surface: 353.604	Hydrophilic surface: 215.732

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.