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MMsINC code: MMs03872306

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄S

SMILES:

Clc1ccc(NC(=S)NC(=O)COc2cc(ccc2C(C)C)C)cc1C(O)=O

InChI:

InChI=1/C20H21ClN2O4S/c1-11(2)14-6-4-12(3)8-17(14)27-10-18(24)23-20(28)22-13-5-7-16(21)15(9-13)19(25)26/h4-9,11H,10H2,1-3H3,(H,25,26)(H2,22,23,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.05 kcal/mol

Physical Properties
Molecular Weight: 420.917 g/mol	logS: -7.2637	SlogP: 4.36202	Reactive groups: 0

Topological Properties
Globularity: 0.0376361	Sterimol/B1: 2.16291	Sterimol/B2: 2.7941	Sterimol/B3: 4.79072
Sterimol/B4: 8.89429	Sterimol/L: 19.7404

Surface and Volume Properties
Accessible surface: 688.906	Positive charged surface: 392.754	Negative charged surface: 296.151	Volume: 375.875
Hydrophobic surface: 448.975	Hydrophilic surface: 239.931

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03872307
PUBCHEM-ZINC06844541