MMsINC Database Search


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MMsINC code: MMs02051678

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂S

SMILES:

Clc1ccccc1NC(=O)C(=O)NCCc1sc(nc1C)-c1cc(ccc1)C

InChI:

InChI=1/C21H20ClN3O2S/c1-13-6-5-7-15(12-13)21-24-14(2)18(28-21)10-11-23-19(26)20(27)25-17-9-4-3-8-16(17)22/h3-9,12H,10-11H2,1-2H3,(H,23,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.509 kcal/mol

Physical Properties
Molecular Weight: 413.929 g/mol	logS: -6.81872	SlogP: 4.37771	Reactive groups: 0

Topological Properties
Globularity: 0.0253025	Sterimol/B1: 2.76829	Sterimol/B2: 4.61538	Sterimol/B3: 4.77472
Sterimol/B4: 5.20398	Sterimol/L: 23.1618

Surface and Volume Properties
Accessible surface: 708.001	Positive charged surface: 375.9	Negative charged surface: 332.101	Volume: 380.125
Hydrophobic surface: 602.6	Hydrophilic surface: 105.401

Pharmacophoric Properties
Hydrogen bond donors: 2	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.