MMsINC Database Search


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MMsINC code: MMs00978036

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccc(cc1)CCNS(=O)(=O)c1cc2CCCN(c2cc1)C(=O)C

InChI:

InChI=1/C19H21ClN2O3S/c1-14(23)22-12-2-3-16-13-18(8-9-19(16)22)26(24,25)21-11-10-15-4-6-17(20)7-5-15/h4-9,13,21H,2-3,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8427 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -4.27562	SlogP: 3.16004	Reactive groups: 0

Topological Properties
Globularity: 0.11381	Sterimol/B1: 2.56528	Sterimol/B2: 5.29643	Sterimol/B3: 5.8836
Sterimol/B4: 7.26911	Sterimol/L: 16.5289

Surface and Volume Properties
Accessible surface: 632.239	Positive charged surface: 341.51	Negative charged surface: 290.729	Volume: 350.25
Hydrophobic surface: 519.041	Hydrophilic surface: 113.198

Pharmacophoric Properties
Hydrogen bond donors: 1	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.