MMsINC Database Search


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MMsINC code: MMs00913409

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂S

SMILES:

Clc1ccccc1CN1c2cc(ccc2SCC1=O)C(=O)NC(CC)C

InChI:

InChI=1/C20H21ClN2O2S/c1-3-13(2)22-20(25)14-8-9-18-17(10-14)23(19(24)12-26-18)11-15-6-4-5-7-16(15)21/h4-10,13H,3,11-12H2,1-2H3,(H,22,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.411 kcal/mol

Physical Properties
Molecular Weight: 388.919 g/mol	logS: -6.15573	SlogP: 4.7736	Reactive groups: 0

Topological Properties
Globularity: 0.104154	Sterimol/B1: 2.8325	Sterimol/B2: 3.68496	Sterimol/B3: 5.38046
Sterimol/B4: 7.24746	Sterimol/L: 16.0374

Surface and Volume Properties
Accessible surface: 618.89	Positive charged surface: 356.167	Negative charged surface: 262.723	Volume: 356.75
Hydrophobic surface: 476.643	Hydrophilic surface: 142.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.