MMsINC Database Search


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MMsINC code: MMs03924947

Type: Neutral
Formula: C₁₄H₁₃N₃O₂S₂

SMILES:

S\1c2c(N(C)/C/1=N/NS(=O)(=O)c1ccccc1)cccc2

InChI:

InChI=1/C14H13N3O2S2/c1-17-12-9-5-6-10-13(12)20-14(17)15-16-21(18,19)11-7-3-2-4-8-11/h2-10,16H,1H3/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.374 kcal/mol

Physical Properties
Molecular Weight: 319.409 g/mol	logS: -4.23312	SlogP: 2.478	Reactive groups: 0

Topological Properties
Globularity: 0.0879178	Sterimol/B1: 2.34239	Sterimol/B2: 3.70531	Sterimol/B3: 4.87118
Sterimol/B4: 6.59117	Sterimol/L: 15.0013

Surface and Volume Properties
Accessible surface: 528.863	Positive charged surface: 277.294	Negative charged surface: 251.569	Volume: 278.125
Hydrophobic surface: 396.386	Hydrophilic surface: 132.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.