MMsINC Database Search


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MMsINC code: MMs01251087

Type: Neutral
Formula: C₁₇H₁₆ClN₅OS

SMILES:

Clc1cc(C)c(NC(=O)CSc2nnc(n2C)-c2ccncc2)cc1

InChI:

InChI=1/C17H16ClN5OS/c1-11-9-13(18)3-4-14(11)20-15(24)10-25-17-22-21-16(23(17)2)12-5-7-19-8-6-12/h3-9H,10H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.656 kcal/mol

Physical Properties
Molecular Weight: 373.868 g/mol	logS: -5.81924	SlogP: 3.92892	Reactive groups: 0

Topological Properties
Globularity: 0.0138126	Sterimol/B1: 2.14994	Sterimol/B2: 2.20396	Sterimol/B3: 3.37752
Sterimol/B4: 6.54709	Sterimol/L: 20.8323

Surface and Volume Properties
Accessible surface: 620.296	Positive charged surface: 363.292	Negative charged surface: 257.004	Volume: 332.375
Hydrophobic surface: 500.892	Hydrophilic surface: 119.404

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.