MMsINC Database Search


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MMsINC code: MMs02146669

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₂S

SMILES:

Clc1ccccc1NC(=O)CSc1nc(ccn1)-c1occc1

InChI:

InChI=1/C16H12ClN3O2S/c17-11-4-1-2-5-12(11)19-15(21)10-23-16-18-8-7-13(20-16)14-6-3-9-22-14/h1-9H,10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7337 kcal/mol

Physical Properties
Molecular Weight: 345.81 g/mol	logS: -6.60423	SlogP: 4.1208	Reactive groups: 0

Topological Properties
Globularity: 0.00634209	Sterimol/B1: 2.097	Sterimol/B2: 2.50954	Sterimol/B3: 3.36201
Sterimol/B4: 6.62917	Sterimol/L: 19.7745

Surface and Volume Properties
Accessible surface: 585.133	Positive charged surface: 295.75	Negative charged surface: 289.382	Volume: 299
Hydrophobic surface: 480.31	Hydrophilic surface: 104.823

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.