MMsINC Database Search


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MMsINC code: MMs00679798

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₃S

SMILES:

Clc1cc(ccc1OCC)C(=O)NC(=S)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H18ClN3O3S/c1-3-25-16-9-4-12(10-15(16)19)17(24)22-18(26)21-14-7-5-13(6-8-14)20-11(2)23/h4-10H,3H2,1-2H3,(H,20,23)(H2,21,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.391 kcal/mol

Physical Properties
Molecular Weight: 391.879 g/mol	logS: -6.13969	SlogP: 3.8239	Reactive groups: 0

Topological Properties
Globularity: 0.0148804	Sterimol/B1: 3.10907	Sterimol/B2: 3.46245	Sterimol/B3: 4.1291
Sterimol/B4: 4.83727	Sterimol/L: 22.8334

Surface and Volume Properties
Accessible surface: 661.543	Positive charged surface: 359.805	Negative charged surface: 301.739	Volume: 347.875
Hydrophobic surface: 473.805	Hydrophilic surface: 187.738

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.