MMsINC Database Search


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MMsINC code: MMs01568680

Type: Neutral
Formula: C₁₆H₁₆ClN₅O₂S

SMILES:

Clc1ccc(nc1)NC(=O)C(Sc1nnc(n1C)-c1ccoc1C)C

InChI:

InChI=1/C16H16ClN5O2S/c1-9-12(6-7-24-9)14-20-21-16(22(14)3)25-10(2)15(23)19-13-5-4-11(17)8-18-13/h4-8,10H,1-3H3,(H,18,19,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9603 kcal/mol

Physical Properties
Molecular Weight: 377.856 g/mol	logS: -6.20928	SlogP: 3.91042	Reactive groups: 0

Topological Properties
Globularity: 0.0308768	Sterimol/B1: 2.24475	Sterimol/B2: 2.93627	Sterimol/B3: 3.67643
Sterimol/B4: 6.51955	Sterimol/L: 20.5189

Surface and Volume Properties
Accessible surface: 625.647	Positive charged surface: 335.966	Negative charged surface: 289.681	Volume: 332
Hydrophobic surface: 483.247	Hydrophilic surface: 142.4

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.