MMsINC Database Search


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MMsINC code: MMs01882227

Type: Neutral
Formula: C₁₉H₂₀ClNO₄S

SMILES:

Clc1cc(ccc1)CN(C(=O)c1cc(OC)ccc1)C1CCS(=O)(=O)C1

InChI:

InChI=1/C19H20ClNO4S/c1-25-18-7-3-5-15(11-18)19(22)21(17-8-9-26(23,24)13-17)12-14-4-2-6-16(20)10-14/h2-7,10-11,17H,8-9,12-13H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.605 kcal/mol

Physical Properties
Molecular Weight: 393.891 g/mol	logS: -4.43937	SlogP: 3.4445	Reactive groups: 0

Topological Properties
Globularity: 0.0929679	Sterimol/B1: 3.5815	Sterimol/B2: 3.62709	Sterimol/B3: 4.00619
Sterimol/B4: 8.10732	Sterimol/L: 16.0492

Surface and Volume Properties
Accessible surface: 584.617	Positive charged surface: 316.702	Negative charged surface: 267.916	Volume: 344
Hydrophobic surface: 486.731	Hydrophilic surface: 97.886

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.