MMsINC Database Search


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MMsINC code: MMs01015500

Type: Neutral
Formula: C₂₁H₂₅ClN₄OS

SMILES:

Clc1cc(ccc1)CSc1nc2c(n1CC(=O)N(CCC)CCC)cncc2

InChI:

InChI=1/C21H25ClN4OS/c1-3-10-25(11-4-2)20(27)14-26-19-13-23-9-8-18(19)24-21(26)28-15-16-6-5-7-17(22)12-16/h5-9,12-13H,3-4,10-11,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4312 kcal/mol

Physical Properties
Molecular Weight: 416.977 g/mol	logS: -5.69032	SlogP: 5.5584	Reactive groups: 0

Topological Properties
Globularity: 0.191884	Sterimol/B1: 2.26835	Sterimol/B2: 2.30167	Sterimol/B3: 7.87677
Sterimol/B4: 11.6656	Sterimol/L: 17.0952

Surface and Volume Properties
Accessible surface: 716.365	Positive charged surface: 448.823	Negative charged surface: 267.542	Volume: 401.25
Hydrophobic surface: 592.355	Hydrophilic surface: 124.01

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.