MMsINC Database Search


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MMsINC code: MMs01479865

Type: Neutral
Formula: C₁₇H₁₆ClN₅OS

SMILES:

Clc1ccc(nc1)NC(=O)C(Sc1nnc(n1C)-c1ccccc1)C

InChI:

InChI=1/C17H16ClN5OS/c1-11(16(24)20-14-9-8-13(18)10-19-14)25-17-22-21-15(23(17)2)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0132 kcal/mol

Physical Properties
Molecular Weight: 373.868 g/mol	logS: -6.29724	SlogP: 4.009	Reactive groups: 0

Topological Properties
Globularity: 0.0171637	Sterimol/B1: 2.2659	Sterimol/B2: 2.8895	Sterimol/B3: 4.08974
Sterimol/B4: 5.10812	Sterimol/L: 21.565

Surface and Volume Properties
Accessible surface: 628.537	Positive charged surface: 345.172	Negative charged surface: 283.365	Volume: 332.75
Hydrophobic surface: 494.107	Hydrophilic surface: 134.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.