MMsINC Database Search


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MMsINC code: MMs00969384

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₂S

SMILES:

Clc1ccc(cc1)CCNC(=O)c1sc-2c(c1)C(=O)Nc1c-2cccc1

InChI:

InChI=1/C20H15ClN2O2S/c21-13-7-5-12(6-8-13)9-10-22-20(25)17-11-15-18(26-17)14-3-1-2-4-16(14)23-19(15)24/h1-8,11H,9-10H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0761 kcal/mol

Physical Properties
Molecular Weight: 382.871 g/mol	logS: -6.62101	SlogP: 4.60667	Reactive groups: 0

Topological Properties
Globularity: 0.0244578	Sterimol/B1: 2.56183	Sterimol/B2: 3.61852	Sterimol/B3: 3.61871
Sterimol/B4: 7.74308	Sterimol/L: 21.0599

Surface and Volume Properties
Accessible surface: 622.426	Positive charged surface: 287.185	Negative charged surface: 335.241	Volume: 342.125
Hydrophobic surface: 510.04	Hydrophilic surface: 112.386

Pharmacophoric Properties
Hydrogen bond donors: 2	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.