MMsINC Database Search


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MMsINC code: MMs00212330

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₄S

SMILES:

Clc1ccc(cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)C)cc2)CC1

InChI:

InChI=1/C19H20ClN3O4S/c1-14(24)21-17-6-8-18(9-7-17)28(26,27)23-12-10-22(11-13-23)19(25)15-2-4-16(20)5-3-15/h2-9H,10-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.239 kcal/mol

Physical Properties
Molecular Weight: 421.905 g/mol	logS: -4.2255	SlogP: 2.4451	Reactive groups: 0

Topological Properties
Globularity: 0.0766159	Sterimol/B1: 3.65207	Sterimol/B2: 4.20735	Sterimol/B3: 4.99071
Sterimol/B4: 7.14532	Sterimol/L: 18.8823

Surface and Volume Properties
Accessible surface: 654.745	Positive charged surface: 354.371	Negative charged surface: 300.374	Volume: 365.125
Hydrophobic surface: 518.251	Hydrophilic surface: 136.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.