MMsINC Database Search


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MMsINC code: MMs01848180

Type: Neutral
Formula: C₁₇H₁₇ClN₆OS

SMILES:

Clc1cc(NC(=O)CSc2nnc(n2CC)-c2nccnc2)c(cc1)C

InChI:

InChI=1/C17H17ClN6OS/c1-3-24-16(14-9-19-6-7-20-14)22-23-17(24)26-10-15(25)21-13-8-12(18)5-4-11(13)2/h4-9H,3,10H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8844 kcal/mol

Physical Properties
Molecular Weight: 388.883 g/mol	logS: -4.85711	SlogP: 3.71402	Reactive groups: 0

Topological Properties
Globularity: 0.0216538	Sterimol/B1: 2.00413	Sterimol/B2: 3.38317	Sterimol/B3: 4.86342
Sterimol/B4: 6.49388	Sterimol/L: 20.2492

Surface and Volume Properties
Accessible surface: 641.233	Positive charged surface: 390.614	Negative charged surface: 250.619	Volume: 346.125
Hydrophobic surface: 498.182	Hydrophilic surface: 143.051

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.