MMsINC Database Search


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MMsINC code: MMs03641301

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCC(C)C)cc1

InChI:

InChI=1/C19H23ClN2O3S/c1-14(2)13-21-19(23)18(12-15-6-4-3-5-7-15)22-26(24,25)17-10-8-16(20)9-11-17/h3-11,14,18,22H,12-13H2,1-2H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7603 kcal/mol

Physical Properties
Molecular Weight: 394.923 g/mol	logS: -4.68984	SlogP: 3.00177	Reactive groups: 0

Topological Properties
Globularity: 0.186757	Sterimol/B1: 4.07986	Sterimol/B2: 4.59893	Sterimol/B3: 4.70694
Sterimol/B4: 8.28475	Sterimol/L: 14.8835

Surface and Volume Properties
Accessible surface: 639.795	Positive charged surface: 348.717	Negative charged surface: 291.078	Volume: 360.625
Hydrophobic surface: 521.135	Hydrophilic surface: 118.66

Pharmacophoric Properties
Hydrogen bond donors: 2	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.