MMsINC Database Search


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MMsINC code: MMs00208377

Type: Neutral
Formula: C₁₈H₁₈ClN₅OS

SMILES:

Clc1ccc(-n2c(nnc2SCC(=O)N)CNc2ccc(cc2)C)cc1

InChI:

InChI=1/C18H18ClN5OS/c1-12-2-6-14(7-3-12)21-10-17-22-23-18(26-11-16(20)25)24(17)15-8-4-13(19)5-9-15/h2-9,21H,10-11H2,1H3,(H2,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9019 kcal/mol

Physical Properties
Molecular Weight: 387.895 g/mol	logS: -6.20734	SlogP: 3.68502	Reactive groups: 0

Topological Properties
Globularity: 0.0711594	Sterimol/B1: 3.30837	Sterimol/B2: 3.53128	Sterimol/B3: 3.9897
Sterimol/B4: 8.39601	Sterimol/L: 19.1717

Surface and Volume Properties
Accessible surface: 659.278	Positive charged surface: 345.397	Negative charged surface: 313.881	Volume: 351
Hydrophobic surface: 462.633	Hydrophilic surface: 196.645

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.