MMsINC Database Search


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MMsINC code: MMs01113930

Type: Neutral
Formula: C₁₈H₁₄ClN₃OS

SMILES:

Clc1sc(cc1)\C=C(\C(=O)NCCc1c2c([nH]c1)cccc2)/C#N

InChI:

InChI=1/C18H14ClN3OS/c19-17-6-5-14(24-17)9-13(10-20)18(23)21-8-7-12-11-22-16-4-2-1-3-15(12)16/h1-6,9,11,22H,7-8H2,(H,21,23)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2945 kcal/mol

Physical Properties
Molecular Weight: 355.849 g/mol	logS: -5.39528	SlogP: 4.14865	Reactive groups: 0

Topological Properties
Globularity: 0.0400044	Sterimol/B1: 3.12577	Sterimol/B2: 3.71716	Sterimol/B3: 3.77003
Sterimol/B4: 8.03151	Sterimol/L: 14.7648

Surface and Volume Properties
Accessible surface: 571.817	Positive charged surface: 272.906	Negative charged surface: 294.731	Volume: 317.5
Hydrophobic surface: 407.751	Hydrophilic surface: 164.066

Pharmacophoric Properties
Hydrogen bond donors: 2	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.