MMsINC Database Search


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MMsINC code: MMs01507286

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₄S

SMILES:

Clc1cc(C)c(OCC(=O)N2CCN(S(=O)(=O)c3cc(C)c(cc3)C)CC2)cc1

InChI:

InChI=1/C21H25ClN2O4S/c1-15-4-6-19(13-16(15)2)29(26,27)24-10-8-23(9-11-24)21(25)14-28-20-7-5-18(22)12-17(20)3/h4-7,12-13H,8-11,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.638 kcal/mol

Physical Properties
Molecular Weight: 436.96 g/mol	logS: -5.20118	SlogP: 3.17716	Reactive groups: 0

Topological Properties
Globularity: 0.0803783	Sterimol/B1: 2.9315	Sterimol/B2: 3.18873	Sterimol/B3: 6.36192
Sterimol/B4: 6.90468	Sterimol/L: 20.18

Surface and Volume Properties
Accessible surface: 711.478	Positive charged surface: 401.255	Negative charged surface: 310.223	Volume: 395.75
Hydrophobic surface: 622.422	Hydrophilic surface: 89.056

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.