MMsINC Database Search


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MMsINC code: MMs00695332

Type: Neutral
Formula: C₁₇H₁₃N₃O₂S₂

SMILES:

S1\C(=C\c2ccccc2)\C(=O)N(CC(=O)Nc2cccnc2)C1=S

InChI:

InChI=1/C17H13N3O2S2/c21-15(19-13-7-4-8-18-10-13)11-20-16(22)14(24-17(20)23)9-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,21)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6481 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -4.97624	SlogP: 2.9215	Reactive groups: 0

Topological Properties
Globularity: 0.117575	Sterimol/B1: 2.41048	Sterimol/B2: 3.37698	Sterimol/B3: 4.42484
Sterimol/B4: 8.78994	Sterimol/L: 15.3579

Surface and Volume Properties
Accessible surface: 581.268	Positive charged surface: 314.074	Negative charged surface: 267.193	Volume: 314.25
Hydrophobic surface: 399.478	Hydrophilic surface: 181.79

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.