MMsINC Database Search


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MMsINC code: MMs00653576

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₂S

SMILES:

Clc1c2c(sc1C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C)cccc2

InChI:

InChI=1/C21H19ClN2O2S/c1-14(25)15-6-8-16(9-7-15)23-10-12-24(13-11-23)21(26)20-19(22)17-4-2-3-5-18(17)27-20/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.358 kcal/mol

Physical Properties
Molecular Weight: 398.914 g/mol	logS: -5.99552	SlogP: 4.7197	Reactive groups: 0

Topological Properties
Globularity: 0.0512842	Sterimol/B1: 2.01753	Sterimol/B2: 4.28833	Sterimol/B3: 4.44432
Sterimol/B4: 7.72182	Sterimol/L: 18.5949

Surface and Volume Properties
Accessible surface: 629.491	Positive charged surface: 339.796	Negative charged surface: 284.691	Volume: 358.5
Hydrophobic surface: 549.293	Hydrophilic surface: 80.198

Pharmacophoric Properties
Hydrogen bond donors: 0	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.