MMsINC Database Search


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MMsINC code: MMs02547440

Type: Neutral
Formula: C₁₆H₁₇ClN₄S

SMILES:

Clc1ccc(cc1)-c1nc2SC=Cn2c1CN1CCNCC1

InChI:

InChI=1/C16H17ClN4S/c17-13-3-1-12(2-4-13)15-14(11-20-7-5-18-6-8-20)21-9-10-22-16(21)19-15/h1-4,9-10,18H,5-8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7032 kcal/mol

Physical Properties
Molecular Weight: 332.859 g/mol	logS: -4.16832	SlogP: 3.409	Reactive groups: 0

Topological Properties
Globularity: 0.10882	Sterimol/B1: 3.10371	Sterimol/B2: 3.84144	Sterimol/B3: 4.88923
Sterimol/B4: 7.6134	Sterimol/L: 13.1688

Surface and Volume Properties
Accessible surface: 536.176	Positive charged surface: 299.13	Negative charged surface: 237.046	Volume: 303.875
Hydrophobic surface: 465.556	Hydrophilic surface: 70.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02547441
OAKWOOD-ZINC02599646