MMsINC Database Search


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MMsINC code: MMs01013203

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₂S

SMILES:

Clc1cc(NC(=O)NC(C)c2c(C)c(sc2-n2cccc2)C)c(OC)cc1

InChI:

InChI=1/C20H22ClN3O2S/c1-12-14(3)27-19(24-9-5-6-10-24)18(12)13(2)22-20(25)23-16-11-15(21)7-8-17(16)26-4/h5-11,13H,1-4H3,(H2,22,23,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2515 kcal/mol

Physical Properties
Molecular Weight: 403.934 g/mol	logS: -4.90793	SlogP: 5.79584	Reactive groups: 0

Topological Properties
Globularity: 0.148898	Sterimol/B1: 3.13164	Sterimol/B2: 3.14924	Sterimol/B3: 5.66503
Sterimol/B4: 8.91675	Sterimol/L: 15.2365

Surface and Volume Properties
Accessible surface: 662.81	Positive charged surface: 351.217	Negative charged surface: 311.593	Volume: 375
Hydrophobic surface: 567.937	Hydrophilic surface: 94.873

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.