MMsINC Database Search


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MMsINC code: MMs00433766

Type: Neutral
Formula: C₁₅H₁₀ClN₃OS

SMILES:

Clc1ccccc1\N=C/1\S\C(=C/c2cccnc2)\C(=O)N\1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7936 kcal/mol

Physical Properties
Molecular Weight: 315.784 g/mol	logS: -4.48544	SlogP: 3.6266	Reactive groups: 0

Topological Properties
Globularity: 0.0382256	Sterimol/B1: 2.48343	Sterimol/B2: 2.72667	Sterimol/B3: 3.71916
Sterimol/B4: 6.22493	Sterimol/L: 15.7101

Surface and Volume Properties
Accessible surface: 519.672	Positive charged surface: 252.338	Negative charged surface: 267.334	Volume: 271.625
Hydrophobic surface: 402.187	Hydrophilic surface: 117.485

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.