MMsINC Database Search


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MMsINC code: MMs00663031

Type: Neutral
Formula: C₁₈H₁₄ClN₃OS

SMILES:

Clc1ccccc1N1C(=O)C(NC1=S)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H14ClN3OS/c19-13-6-2-4-8-16(13)22-17(23)15(21-18(22)24)9-11-10-20-14-7-3-1-5-12(11)14/h1-8,10,15,20H,9H2,(H,21,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6308 kcal/mol

Physical Properties
Molecular Weight: 355.849 g/mol	logS: -5.94687	SlogP: 3.65367	Reactive groups: 0

Topological Properties
Globularity: 0.0557482	Sterimol/B1: 2.53985	Sterimol/B2: 3.73802	Sterimol/B3: 4.55707
Sterimol/B4: 6.44381	Sterimol/L: 17.2522

Surface and Volume Properties
Accessible surface: 569.273	Positive charged surface: 263.056	Negative charged surface: 302.035	Volume: 317.125
Hydrophobic surface: 414.288	Hydrophilic surface: 154.985

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.