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MMsINC code: MMs01596176

Type: Neutral
Formula: C₁₈H₁₈ClN₅O₂S

SMILES:

Clc1ncccc1NC(=O)CSc1nnc(n1CC)-c1ccc(OC)cc1

InChI:

InChI=1/C18H18ClN5O2S/c1-3-24-17(12-6-8-13(26-2)9-7-12)22-23-18(24)27-11-15(25)21-14-5-4-10-20-16(14)19/h4-10H,3,11H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.94 kcal/mol

Physical Properties
Molecular Weight: 403.894 g/mol	logS: -6.34762	SlogP: 4.0192	Reactive groups: 0

Topological Properties
Globularity: 0.0078722	Sterimol/B1: 2.19483	Sterimol/B2: 2.48892	Sterimol/B3: 3.41564
Sterimol/B4: 7.48338	Sterimol/L: 22.4059

Surface and Volume Properties
Accessible surface: 658.114	Positive charged surface: 389.347	Negative charged surface: 268.767	Volume: 356.375
Hydrophobic surface: 503.555	Hydrophilic surface: 154.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.