MMsINC Database Search


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MMsINC code: MMs01849479

Type: Neutral
Formula: C₁₈H₁₈ClN₅O₂S

SMILES:

Clc1cc(OC)c(NC(=O)CSc2nnc(n2C)-c2cccnc2)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.907 kcal/mol

Physical Properties
Molecular Weight: 403.894 g/mol	logS: -5.86962	SlogP: 3.93752	Reactive groups: 0

Topological Properties
Globularity: 0.0143899	Sterimol/B1: 2.03945	Sterimol/B2: 2.54482	Sterimol/B3: 3.64268
Sterimol/B4: 8.84475	Sterimol/L: 21.5482

Surface and Volume Properties
Accessible surface: 658.79	Positive charged surface: 424.522	Negative charged surface: 234.268	Volume: 356.375
Hydrophobic surface: 526.315	Hydrophilic surface: 132.475

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.