MMsINC Database Search


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MMsINC code: MMs00250201

Type: Neutral
Formula: C₁₇H₁₆ClN₅OS

SMILES:

Clc1ccc(cc1)-c1nsc2c1ncnc2N1CCN(CC1)C(=O)C

InChI:

InChI=1/C17H16ClN5OS/c1-11(24)22-6-8-23(9-7-22)17-16-15(19-10-20-17)14(21-25-16)12-2-4-13(18)5-3-12/h2-5,10H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.093 kcal/mol

Physical Properties
Molecular Weight: 373.868 g/mol	logS: -4.39559	SlogP: 3.0752	Reactive groups: 0

Topological Properties
Globularity: 0.0426548	Sterimol/B1: 2.51612	Sterimol/B2: 2.69928	Sterimol/B3: 4.73713
Sterimol/B4: 6.30386	Sterimol/L: 19.3633

Surface and Volume Properties
Accessible surface: 589.619	Positive charged surface: 380.551	Negative charged surface: 209.068	Volume: 326
Hydrophobic surface: 464.396	Hydrophilic surface: 125.223

Pharmacophoric Properties
Hydrogen bond donors: 0	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.