MMsINC Database Search


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MMsINC code: MMs01003387

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccc(cc1)CCNS(=O)(=O)c1cc2CC(N(c2cc1)C(=O)C)C

InChI:

InChI=1/C19H21ClN2O3S/c1-13-11-16-12-18(7-8-19(16)22(13)14(2)23)26(24,25)21-10-9-15-3-5-17(20)6-4-15/h3-8,12-13,21H,9-11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.83 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -4.40106	SlogP: 3.15844	Reactive groups: 0

Topological Properties
Globularity: 0.0962115	Sterimol/B1: 2.3248	Sterimol/B2: 5.35298	Sterimol/B3: 5.68964
Sterimol/B4: 7.0166	Sterimol/L: 16.1861

Surface and Volume Properties
Accessible surface: 644.32	Positive charged surface: 335.955	Negative charged surface: 308.365	Volume: 351
Hydrophobic surface: 509.034	Hydrophilic surface: 135.286

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.