MMsINC Database Search


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MMsINC code: MMs01755243

Type: Neutral
Formula: C₁₄H₁₁ClN₄S₂

SMILES:

Clc1cc(ccc1)-c1nnc(S)n1\N=C\c1sc(cc1)C

InChI:

InChI=1/C14H11ClN4S2/c1-9-5-6-12(21-9)8-16-19-13(17-18-14(19)20)10-3-2-4-11(15)7-10/h2-8H,1H3,(H,18,20)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4584 kcal/mol

Physical Properties
Molecular Weight: 334.855 g/mol	logS: -7.04426	SlogP: 4.13932	Reactive groups: 0

Topological Properties
Globularity: 0.0670059	Sterimol/B1: 2.37574	Sterimol/B2: 4.53787	Sterimol/B3: 4.87774
Sterimol/B4: 7.76157	Sterimol/L: 14.1733

Surface and Volume Properties
Accessible surface: 547.125	Positive charged surface: 226.599	Negative charged surface: 320.527	Volume: 287.625
Hydrophobic surface: 429.987	Hydrophilic surface: 117.138

Pharmacophoric Properties
Hydrogen bond donors: 0	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.