MMsINC Database Search


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MMsINC code: MMs03137936

Type: Neutral
Formula: C₂₁H₂₉ClN₂O₃S

SMILES:

Clc1ccc(OCC(=O)N2CCSC23CCN(CC3)C(=O)CC(C)(C)C)cc1

InChI:

InChI=1/C21H29ClN2O3S/c1-20(2,3)14-18(25)23-10-8-21(9-11-23)24(12-13-28-21)19(26)15-27-17-6-4-16(22)5-7-17/h4-7H,8-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.368 kcal/mol

Physical Properties
Molecular Weight: 424.993 g/mol	logS: -5.80656	SlogP: 4.0491	Reactive groups: 0

Topological Properties
Globularity: 0.0710022	Sterimol/B1: 3.11777	Sterimol/B2: 4.35653	Sterimol/B3: 6.03027
Sterimol/B4: 7.20876	Sterimol/L: 18.0141

Surface and Volume Properties
Accessible surface: 682.245	Positive charged surface: 429.231	Negative charged surface: 253.015	Volume: 394.25
Hydrophobic surface: 569.667	Hydrophilic surface: 112.578

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.