MMsINC Database Search


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MMsINC code: MMs00167869

Type: Neutral
Formula: C₁₈H₁₈ClN₅OS

SMILES:

Clc1ccccc1NC(=O)CSc1nnc(n1CCC)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4748 kcal/mol

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

Topological Properties
Globularity: 0.00989908	Sterimol/B1: 2.13898	Sterimol/B2: 2.63072	Sterimol/B3: 2.94845
Sterimol/B4: 8.56004	Sterimol/L: 19.6111

Surface and Volume Properties
Accessible surface: 640.159	Positive charged surface: 370.764	Negative charged surface: 269.395	Volume: 349.375
Hydrophobic surface: 502.36	Hydrophilic surface: 137.799

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.