MMsINC Database Search


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MMsINC code: MMs00803751

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1nc(on1)CNC(=O)CSc1ccc(cc1)C

InChI:

InChI=1/C18H16ClN3O2S/c1-12-2-8-15(9-3-12)25-11-16(23)20-10-17-21-18(22-24-17)13-4-6-14(19)7-5-13/h2-9H,10-11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7206 kcal/mol

Physical Properties
Molecular Weight: 373.864 g/mol	logS: -7.35381	SlogP: 4.37332	Reactive groups: 0

Topological Properties
Globularity: 0.0306532	Sterimol/B1: 2.72982	Sterimol/B2: 3.32867	Sterimol/B3: 4.30701
Sterimol/B4: 7.06673	Sterimol/L: 21.5061

Surface and Volume Properties
Accessible surface: 653.947	Positive charged surface: 319.405	Negative charged surface: 334.542	Volume: 335.375
Hydrophobic surface: 509.203	Hydrophilic surface: 144.744

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.