MMsINC Database Search


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MMsINC code: MMs02139576

Type: Neutral
Formula: C₁₅H₁₂ClN₃S

SMILES:

Clc1ccc(cc1)-c1nc(ccn1)-c1sc(nc1C)C

InChI:

InChI=1/C15H12ClN3S/c1-9-14(20-10(2)18-9)13-7-8-17-15(19-13)11-3-5-12(16)6-4-11/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4548 kcal/mol

Physical Properties
Molecular Weight: 301.801 g/mol	logS: -5.24698	SlogP: 4.53734	Reactive groups: 0

Topological Properties
Globularity: 0.00728358	Sterimol/B1: 2.51019	Sterimol/B2: 2.51191	Sterimol/B3: 2.5451
Sterimol/B4: 7.5916	Sterimol/L: 16.4973

Surface and Volume Properties
Accessible surface: 518.296	Positive charged surface: 261.429	Negative charged surface: 251.671	Volume: 274.875
Hydrophobic surface: 480.432	Hydrophilic surface: 37.864

Pharmacophoric Properties
Hydrogen bond donors: 0	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.