MMsINC Database Search


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MMsINC code: MMs02275109

Type: Neutral
Formula: C₂₀H₂₄ClNO₃S

SMILES:

Clc1ccc(NC(=S)c2ccoc2C)cc1C(OC(C(C)C)C(C)C)=O

InChI:

InChI=1/C20H24ClNO3S/c1-11(2)18(12(3)4)25-20(23)16-10-14(6-7-17(16)21)22-19(26)15-8-9-24-13(15)5/h6-12,18H,1-5H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.833 kcal/mol

Physical Properties
Molecular Weight: 393.935 g/mol	logS: -7.07939	SlogP: 5.86642	Reactive groups: 0

Topological Properties
Globularity: 0.133473	Sterimol/B1: 2.21464	Sterimol/B2: 3.18697	Sterimol/B3: 5.59991
Sterimol/B4: 9.53639	Sterimol/L: 15.2015

Surface and Volume Properties
Accessible surface: 638.974	Positive charged surface: 334.72	Negative charged surface: 304.254	Volume: 369.625
Hydrophobic surface: 499.155	Hydrophilic surface: 139.819

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.