MMsINC Database Search


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MMsINC code: MMs01745136

Type: Neutral
Formula: C₁₅H₁₀ClN₃OS

SMILES:

Clc1cc(NC=2S\C(=C\c3cccnc3)\C(=O)N=2)ccc1

InChI:

InChI=1/C15H10ClN3OS/c16-11-4-1-5-12(8-11)18-15-19-14(20)13(21-15)7-10-3-2-6-17-9-10/h1-9H,(H,18,19,20)/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3717 kcal/mol

Physical Properties
Molecular Weight: 315.784 g/mol	logS: -4.48544	SlogP: 3.8174	Reactive groups: 0

Topological Properties
Globularity: 0.0189083	Sterimol/B1: 2.097	Sterimol/B2: 3.69625	Sterimol/B3: 3.82195
Sterimol/B4: 5.08944	Sterimol/L: 17.2416

Surface and Volume Properties
Accessible surface: 520.602	Positive charged surface: 264.673	Negative charged surface: 255.93	Volume: 271.75
Hydrophobic surface: 393.27	Hydrophilic surface: 127.332

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.