MMsINC Database Search


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MMsINC code: MMs00988805

Type: Neutral
Formula: C₂₁H₂₄ClNO₄S

SMILES:

Clc1ccc(cc1)CN(C(=O)COc1cccc(C)c1C)C1CCS(=O)(=O)C1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.052 kcal/mol

Physical Properties
Molecular Weight: 421.945 g/mol	logS: -5.1002	SlogP: 3.81794	Reactive groups: 0

Topological Properties
Globularity: 0.0892766	Sterimol/B1: 3.75373	Sterimol/B2: 4.31843	Sterimol/B3: 5.40723
Sterimol/B4: 7.91287	Sterimol/L: 16.0253

Surface and Volume Properties
Accessible surface: 661.971	Positive charged surface: 339.288	Negative charged surface: 322.683	Volume: 382.5
Hydrophobic surface: 562.599	Hydrophilic surface: 99.372

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.