MMsINC Database Search


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MMsINC code: MMs01917536

Type: Neutral
Formula: C₁₈H₁₈ClN₅O₂S

SMILES:

Clc1cc(OC)c(NC(=O)CSc2nnc(n2C)-c2ncccc2)cc1C

InChI:

InChI=1/C18H18ClN5O2S/c1-11-8-14(15(26-3)9-12(11)19)21-16(25)10-27-18-23-22-17(24(18)2)13-6-4-5-7-20-13/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)=93.9669 kcal/mol

Physical Properties
Molecular Weight: 403.894 g/mol	logS: -5.83842	SlogP: 3.93752	Reactive groups: 0

Topological Properties
Globularity: 0.0104859	Sterimol/B1: 2.05192	Sterimol/B2: 2.54277	Sterimol/B3: 3.71886
Sterimol/B4: 8.8612	Sterimol/L: 21.5792

Surface and Volume Properties
Accessible surface: 668.259	Positive charged surface: 424.515	Negative charged surface: 243.744	Volume: 360
Hydrophobic surface: 543.808	Hydrophilic surface: 124.451

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.