MMsINC Database Search


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MMsINC code: MMs01006894

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₂S

SMILES:

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

InChI:

InChI=1/C21H17ClN2O2S/c1-12-2-7-17-15(10-12)19-16(20(25)24-17)11-18(27-19)21(26)23-9-8-13-3-5-14(22)6-4-13/h2-7,10-11H,8-9H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7226 kcal/mol

Physical Properties
Molecular Weight: 396.898 g/mol	logS: -7.09493	SlogP: 4.91509	Reactive groups: 0

Topological Properties
Globularity: 0.0234966	Sterimol/B1: 1.9785	Sterimol/B2: 3.61681	Sterimol/B3: 3.61982
Sterimol/B4: 9.10697	Sterimol/L: 21.1823

Surface and Volume Properties
Accessible surface: 661.753	Positive charged surface: 315.367	Negative charged surface: 346.385	Volume: 355.875
Hydrophobic surface: 545.434	Hydrophilic surface: 116.319

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.