MMsINC Database Search


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MMsINC code: MMs01523604

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)Cc2ccccc2OC)cc1

InChI:

InChI=1/C19H21ClN2O4S/c1-26-18-5-3-2-4-15(18)14-19(23)21-10-12-22(13-11-21)27(24,25)17-8-6-16(20)7-9-17/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4359 kcal/mol

Physical Properties
Molecular Weight: 408.906 g/mol	logS: -4.1279	SlogP: 2.42417	Reactive groups: 0

Topological Properties
Globularity: 0.0700126	Sterimol/B1: 2.53236	Sterimol/B2: 3.44748	Sterimol/B3: 3.96579
Sterimol/B4: 7.34898	Sterimol/L: 18.6608

Surface and Volume Properties
Accessible surface: 649.441	Positive charged surface: 386.328	Negative charged surface: 263.113	Volume: 361.75
Hydrophobic surface: 570.345	Hydrophilic surface: 79.096

Pharmacophoric Properties
Hydrogen bond donors: 0	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.