MMsINC Database Search


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MMsINC code: MMs01019308

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1cc2N(C)C(=O)C=C(SCC(=O)NCc3ccc(cc3)CC)c2cc1

InChI:

InChI=1/C21H21ClN2O2S/c1-3-14-4-6-15(7-5-14)12-23-20(25)13-27-19-11-21(26)24(2)18-10-16(22)8-9-17(18)19/h4-11H,3,12-13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1661 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -6.83053	SlogP: 4.53567	Reactive groups: 0

Topological Properties
Globularity: 0.0204756	Sterimol/B1: 3.61644	Sterimol/B2: 3.62343	Sterimol/B3: 4.72046
Sterimol/B4: 5.27887	Sterimol/L: 22.6421

Surface and Volume Properties
Accessible surface: 687.028	Positive charged surface: 390.273	Negative charged surface: 296.755	Volume: 371.5
Hydrophobic surface: 542.753	Hydrophilic surface: 144.275

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.