MMsINC Database Search


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MMsINC code: MMs01811099

Type: Neutral
Formula: C₁₈H₁₈ClN₅OS

SMILES:

Clc1cc(NC(=O)CSc2nnc(n2CC)-c2cccnc2)c(cc1)C

InChI:

InChI=1/C18H18ClN5OS/c1-3-24-17(13-5-4-8-20-10-13)22-23-18(24)26-11-16(25)21-15-9-14(19)7-6-12(15)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)=94.0994 kcal/mol

Physical Properties
Molecular Weight: 387.895 g/mol	logS: -6.14645	SlogP: 4.31902	Reactive groups: 0

Topological Properties
Globularity: 0.023271	Sterimol/B1: 2.03519	Sterimol/B2: 3.21197	Sterimol/B3: 4.70865
Sterimol/B4: 6.53606	Sterimol/L: 20.2918

Surface and Volume Properties
Accessible surface: 638.351	Positive charged surface: 367.118	Negative charged surface: 271.233	Volume: 350
Hydrophobic surface: 501.047	Hydrophilic surface: 137.304

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.