MMsINC Database Search


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MMsINC code: MMs01867534

Type: Neutral
Formula: C₁₈H₁₈ClN₅OS

SMILES:

Clc1cccc(NC(=O)CSc2nnc(n2CC)-c2ncccc2)c1C

InChI:

InChI=1/C18H18ClN5OS/c1-3-24-17(15-8-4-5-10-20-15)22-23-18(24)26-11-16(25)21-14-9-6-7-13(19)12(14)2/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)=77.8045 kcal/mol

Physical Properties
Molecular Weight: 387.895 g/mol	logS: -6.11525	SlogP: 4.31902	Reactive groups: 0

Topological Properties
Globularity: 0.0203093	Sterimol/B1: 2.00233	Sterimol/B2: 2.52782	Sterimol/B3: 4.35585
Sterimol/B4: 6.58705	Sterimol/L: 21.096

Surface and Volume Properties
Accessible surface: 647.375	Positive charged surface: 366.07	Negative charged surface: 281.305	Volume: 350.25
Hydrophobic surface: 521.219	Hydrophilic surface: 126.156

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.