MMsINC Database Search


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MMsINC code: MMs00246476

Type: Neutral
Formula: C₁₈H₁₈ClN₅OS

SMILES:

Clc1ccccc1NC(=O)CSc1nnc(n1CCC)-c1cccnc1

InChI:

InChI=1/C18H18ClN5OS/c1-2-10-24-17(13-6-5-9-20-11-13)22-23-18(24)26-12-16(25)21-15-8-4-3-7-14(15)19/h3-9,11H,2,10,12H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6395 kcal/mol

Physical Properties
Molecular Weight: 387.895 g/mol	logS: -6.18775	SlogP: 4.4007	Reactive groups: 0

Topological Properties
Globularity: 0.0097429	Sterimol/B1: 2.13878	Sterimol/B2: 2.63368	Sterimol/B3: 2.94422
Sterimol/B4: 8.44459	Sterimol/L: 20.2603

Surface and Volume Properties
Accessible surface: 637.125	Positive charged surface: 365.482	Negative charged surface: 271.643	Volume: 348.5
Hydrophobic surface: 498.753	Hydrophilic surface: 138.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.