MMsINC Database Search


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MMsINC code: MMs01568767

Type: Neutral
Formula: C₁₉H₁₅ClN₄O₂S

SMILES:

Clc1ccc(cc1)C1=NN(C(=O)CSc2ncccn2)C(C1)c1occc1

InChI:

InChI=1/C19H15ClN4O2S/c20-14-6-4-13(5-7-14)15-11-16(17-3-1-10-26-17)24(23-15)18(25)12-27-19-21-8-2-9-22-19/h1-10,16H,11-12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9632 kcal/mol

Physical Properties
Molecular Weight: 398.874 g/mol	logS: -6.56792	SlogP: 4.2885	Reactive groups: 0

Topological Properties
Globularity: 0.0574722	Sterimol/B1: 2.49847	Sterimol/B2: 3.44889	Sterimol/B3: 4.44172
Sterimol/B4: 12.7408	Sterimol/L: 16.6096

Surface and Volume Properties
Accessible surface: 663.278	Positive charged surface: 354.276	Negative charged surface: 309.001	Volume: 349.75
Hydrophobic surface: 554.912	Hydrophilic surface: 108.366

Pharmacophoric Properties
Hydrogen bond donors: 0	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.