MMsINC Database Search


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MMsINC code: MMs01681581

Type: Neutral
Formula: C₁₄H₁₀ClN₃OS₂

SMILES:

Clc1ccc(cc1)-c1sc2c(ncnc2SCC(=O)N)c1

InChI:

InChI=1/C14H10ClN3OS2/c15-9-3-1-8(2-4-9)11-5-10-13(21-11)14(18-7-17-10)20-6-12(16)19/h1-5,7H,6H2,(H2,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.618 kcal/mol

Physical Properties
Molecular Weight: 335.839 g/mol	logS: -6.49766	SlogP: 3.5891	Reactive groups: 0

Topological Properties
Globularity: 0.00258642	Sterimol/B1: 2.37344	Sterimol/B2: 2.37565	Sterimol/B3: 2.9156
Sterimol/B4: 6.75515	Sterimol/L: 18.5622

Surface and Volume Properties
Accessible surface: 540.114	Positive charged surface: 265.913	Negative charged surface: 274.201	Volume: 279.75
Hydrophobic surface: 332.745	Hydrophilic surface: 207.369

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.