MMsINC Database Search


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MMsINC code: MMs02794425

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1cc(ccc1)CCC(=O)Nc1sc(C)c(n1)-c1ccc(OCC)cc1

InChI:

InChI=1/C21H21ClN2O2S/c1-3-26-18-10-8-16(9-11-18)20-14(2)27-21(24-20)23-19(25)12-7-15-5-4-6-17(22)13-15/h4-6,8-11,13H,3,7,12H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7784 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -6.59008	SlogP: 5.74189	Reactive groups: 0

Topological Properties
Globularity: 0.0253356	Sterimol/B1: 2.72533	Sterimol/B2: 3.91917	Sterimol/B3: 4.58682
Sterimol/B4: 6.69958	Sterimol/L: 23.0859

Surface and Volume Properties
Accessible surface: 702.923	Positive charged surface: 390.045	Negative charged surface: 312.878	Volume: 373.5
Hydrophobic surface: 603.213	Hydrophilic surface: 99.71

Pharmacophoric Properties
Hydrogen bond donors: 1	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.