MMsINC Database Search


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MMsINC code: MMs00931899

Type: Neutral
Formula: C₂₁H₂₇ClN₂OS

SMILES:

Clc1cc2c(nc3c(CCCC3)c2SCC(=O)N(CCC)CCC)cc1

InChI:

InChI=1/C21H27ClN2OS/c1-3-11-24(12-4-2)20(25)14-26-21-16-7-5-6-8-18(16)23-19-10-9-15(22)13-17(19)21/h9-10,13H,3-8,11-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.852 kcal/mol

Physical Properties
Molecular Weight: 390.979 g/mol	logS: -5.94246	SlogP: 5.50764	Reactive groups: 0

Topological Properties
Globularity: 0.138334	Sterimol/B1: 2.1008	Sterimol/B2: 4.69156	Sterimol/B3: 7.09986
Sterimol/B4: 8.19851	Sterimol/L: 15.6593

Surface and Volume Properties
Accessible surface: 675.685	Positive charged surface: 419.374	Negative charged surface: 252.221	Volume: 381.5
Hydrophobic surface: 565.909	Hydrophilic surface: 109.776

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.