MMsINC Database Search


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MMsINC code: MMs00886197

Type: Neutral
Formula: C₂₂H₁₈ClN₃OS

SMILES:

Clc1ccc(cc1)-c1[nH]c2c(cccc2)c1SCCNC(=O)c1ccncc1

InChI:

InChI=1/C22H18ClN3OS/c23-17-7-5-15(6-8-17)20-21(18-3-1-2-4-19(18)26-20)28-14-13-25-22(27)16-9-11-24-12-10-16/h1-12,26H,13-14H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6909 kcal/mol

Physical Properties
Molecular Weight: 407.925 g/mol	logS: -6.50798	SlogP: 5.4054	Reactive groups: 0

Topological Properties
Globularity: 0.103455	Sterimol/B1: 2.49387	Sterimol/B2: 3.51234	Sterimol/B3: 5.04197
Sterimol/B4: 12.4271	Sterimol/L: 17.3092

Surface and Volume Properties
Accessible surface: 686.589	Positive charged surface: 380.196	Negative charged surface: 301.961	Volume: 376.75
Hydrophobic surface: 586.994	Hydrophilic surface: 99.595

Pharmacophoric Properties
Hydrogen bond donors: 2	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.