MMsINC Database Search


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MMsINC code: MMs01946072

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1nc(on1)CN(C(=O)CSc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7615 kcal/mol

Physical Properties
Molecular Weight: 373.864 g/mol	logS: -6.7739	SlogP: 4.4071	Reactive groups: 0

Topological Properties
Globularity: 0.0621293	Sterimol/B1: 2.26847	Sterimol/B2: 3.04698	Sterimol/B3: 4.26715
Sterimol/B4: 8.9915	Sterimol/L: 18.4972

Surface and Volume Properties
Accessible surface: 633.519	Positive charged surface: 323.622	Negative charged surface: 309.898	Volume: 336
Hydrophobic surface: 520.46	Hydrophilic surface: 113.059

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.