MMsINC Database Search


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MMsINC code: MMs02886055

Type: Neutral
Formula: C₁₆H₁₅N₃OS₂

SMILES:

s1cccc1C(=O)NC(=S)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H15N3OS2/c20-15(14-6-3-9-22-14)19-16(21)17-8-7-11-10-18-13-5-2-1-4-12(11)13/h1-6,9-10,18H,7-8H2,(H2,17,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7635 kcal/mol

Physical Properties
Molecular Weight: 329.448 g/mol	logS: -4.92044	SlogP: 3.07637	Reactive groups: 0

Topological Properties
Globularity: 0.0411739	Sterimol/B1: 2.52405	Sterimol/B2: 3.15207	Sterimol/B3: 4.85694
Sterimol/B4: 6.85157	Sterimol/L: 18.714

Surface and Volume Properties
Accessible surface: 577.594	Positive charged surface: 288.997	Negative charged surface: 283.878	Volume: 300.375
Hydrophobic surface: 411.816	Hydrophilic surface: 165.778

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.