MMsINC Database Search


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MMsINC code: MMs02273727

Type: Neutral
Formula: C₂₁H₂₄ClNO₂S

SMILES:

Clc1ccc(NC(=S)c2ccccc2)cc1C(OC(C(C)C)C(C)C)=O

InChI:

InChI=1/C21H24ClNO2S/c1-13(2)19(14(3)4)25-21(24)17-12-16(10-11-18(17)22)23-20(26)15-8-6-5-7-9-15/h5-14,19H,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.8 kcal/mol

Physical Properties
Molecular Weight: 389.947 g/mol	logS: -7.16735	SlogP: 5.965	Reactive groups: 0

Topological Properties
Globularity: 0.130744	Sterimol/B1: 2.49625	Sterimol/B2: 3.51851	Sterimol/B3: 5.3549
Sterimol/B4: 9.26078	Sterimol/L: 15.576

Surface and Volume Properties
Accessible surface: 636.079	Positive charged surface: 344.393	Negative charged surface: 291.686	Volume: 375
Hydrophobic surface: 503.001	Hydrophilic surface: 133.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.