MMsINC Database Search


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MMsINC code: MMs01507312

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₃S₂

SMILES:

Clc1ccc(SCCC(=O)N2CCN(S(=O)(=O)c3cc(C)c(cc3)C)CC2)cc1

InChI:

InChI=1/C21H25ClN2O3S2/c1-16-3-8-20(15-17(16)2)29(26,27)24-12-10-23(11-13-24)21(25)9-14-28-19-6-4-18(22)5-7-19/h3-8,15H,9-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2978 kcal/mol

Physical Properties
Molecular Weight: 453.027 g/mol	logS: -5.89365	SlogP: 3.97214	Reactive groups: 0

Topological Properties
Globularity: 0.0707141	Sterimol/B1: 2.22764	Sterimol/B2: 3.69172	Sterimol/B3: 4.71194
Sterimol/B4: 7.4111	Sterimol/L: 22.255

Surface and Volume Properties
Accessible surface: 725.104	Positive charged surface: 393.622	Negative charged surface: 331.482	Volume: 407.25
Hydrophobic surface: 607.153	Hydrophilic surface: 117.951

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.