MMsINC Database Search


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MMsINC code: MMs01917515

Type: Neutral
Formula: C₂₁H₂₄ClNO₄S

SMILES:

Clc1ccc(cc1)CN(C(=O)c1ccc(OCCC)cc1)C1CCS(=O)(=O)C1

InChI:

InChI=1/C21H24ClNO4S/c1-2-12-27-20-9-5-17(6-10-20)21(24)23(19-11-13-28(25,26)15-19)14-16-3-7-18(22)8-4-16/h3-10,19H,2,11-15H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=211.6 kcal/mol

Physical Properties
Molecular Weight: 421.945 g/mol	logS: -4.96835	SlogP: 4.2247	Reactive groups: 0

Topological Properties
Globularity: 0.0702503	Sterimol/B1: 3.66989	Sterimol/B2: 4.82143	Sterimol/B3: 5.16543
Sterimol/B4: 5.53434	Sterimol/L: 19.6456

Surface and Volume Properties
Accessible surface: 644.567	Positive charged surface: 349.401	Negative charged surface: 295.166	Volume: 378.125
Hydrophobic surface: 525.577	Hydrophilic surface: 118.99

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.