MMsINC Database Search


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MMsINC code: MMs01654500

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃S

SMILES:

Clc1ccc(SCc2c3c(oc2C(=O)N(C(C)C)CC(=O)N)cccc3)cc1

InChI:

InChI=1/C21H21ClN2O3S/c1-13(2)24(11-19(23)25)21(26)20-17(16-5-3-4-6-18(16)27-20)12-28-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H2,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2979 kcal/mol

Physical Properties
Molecular Weight: 416.929 g/mol	logS: -7.47984	SlogP: 4.9808	Reactive groups: 0

Topological Properties
Globularity: 0.0902081	Sterimol/B1: 2.56668	Sterimol/B2: 2.93179	Sterimol/B3: 4.84007
Sterimol/B4: 11.2533	Sterimol/L: 17.3393

Surface and Volume Properties
Accessible surface: 662.986	Positive charged surface: 360.13	Negative charged surface: 298.23	Volume: 377.875
Hydrophobic surface: 501.087	Hydrophilic surface: 161.899

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.