MMsINC Database Search


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MMsINC code: MMs00915483

Type: Neutral
Formula: C₂₁H₂₁ClN₂OS

SMILES:

Clc1ccc(Sc2nc3c(cccc3)c(c2)C(=O)NCCC(C)C)cc1

InChI:

InChI=1/C21H21ClN2OS/c1-14(2)11-12-23-21(25)18-13-20(24-19-6-4-3-5-17(18)19)26-16-9-7-15(22)8-10-16/h3-10,13-14H,11-12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7877 kcal/mol

Physical Properties
Molecular Weight: 384.931 g/mol	logS: -7.56978	SlogP: 5.8153	Reactive groups: 0

Topological Properties
Globularity: 0.0377785	Sterimol/B1: 2.64342	Sterimol/B2: 3.06667	Sterimol/B3: 4.31122
Sterimol/B4: 8.64871	Sterimol/L: 20.0941

Surface and Volume Properties
Accessible surface: 667.087	Positive charged surface: 360.719	Negative charged surface: 300.494	Volume: 366
Hydrophobic surface: 543.038	Hydrophilic surface: 124.049

Pharmacophoric Properties
Hydrogen bond donors: 1	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.