MMsINC Database Search


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MMsINC code: MMs00176473

Type: Neutral
Formula: C₁₄H₁₀ClN₃S

SMILES:

Clc1ccccc1Nc1scc(n1)-c1cccnc1

InChI:

InChI=1/C14H10ClN3S/c15-11-5-1-2-6-12(11)17-14-18-13(9-19-14)10-4-3-7-16-8-10/h1-9H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.368 kcal/mol

Physical Properties
Molecular Weight: 287.774 g/mol	logS: -4.3479	SlogP: 4.6021	Reactive groups: 0

Topological Properties
Globularity: 0.0132966	Sterimol/B1: 2.10729	Sterimol/B2: 2.77903	Sterimol/B3: 3.49528
Sterimol/B4: 6.23332	Sterimol/L: 16.3098

Surface and Volume Properties
Accessible surface: 484.693	Positive charged surface: 255.748	Negative charged surface: 228.946	Volume: 253.5
Hydrophobic surface: 434.607	Hydrophilic surface: 50.086

Pharmacophoric Properties
Hydrogen bond donors: 1	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.