MMsINC Database Search


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MMsINC code: MMs00978975

Type: Neutral
Formula: C₁₉H₁₉ClN₂OS

SMILES:

Clc1ccc(N2C(N3C(CCC3)C2=O)c2ccc(SC)cc2)cc1

InChI:

InChI=1/C19H19ClN2OS/c1-24-16-10-4-13(5-11-16)18-21-12-2-3-17(21)19(23)22(18)15-8-6-14(20)7-9-15/h4-11,17-18H,2-3,12H2,1H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7538 kcal/mol

Physical Properties
Molecular Weight: 358.893 g/mol	logS: -5.48441	SlogP: 4.6672	Reactive groups: 0

Topological Properties
Globularity: 0.125703	Sterimol/B1: 3.45949	Sterimol/B2: 3.92163	Sterimol/B3: 6.54679
Sterimol/B4: 6.85539	Sterimol/L: 14.662

Surface and Volume Properties
Accessible surface: 577.329	Positive charged surface: 299.126	Negative charged surface: 278.203	Volume: 330.625
Hydrophobic surface: 508.488	Hydrophilic surface: 68.841

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

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.