MMsINC Database Search


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MMsINC code: MMs02138724

Type: Neutral
Formula: C₁₆H₁₇ClN₄OS

SMILES:

Clc1ccc(cc1)-c1nc(on1)CSC=1NC2C(CCC2)CN=1

InChI:

InChI=1/C16H17ClN4OS/c17-12-6-4-10(5-7-12)15-20-14(22-21-15)9-23-16-18-8-11-2-1-3-13(11)19-16/h4-7,11,13H,1-3,8-9H2,(H,18,19)/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6516 kcal/mol

Physical Properties
Molecular Weight: 348.858 g/mol	logS: -6.18608	SlogP: 4.0175	Reactive groups: 0

Topological Properties
Globularity: 0.0399114	Sterimol/B1: 3.10806	Sterimol/B2: 3.37777	Sterimol/B3: 4.44661
Sterimol/B4: 5.09797	Sterimol/L: 20.3043

Surface and Volume Properties
Accessible surface: 596.55	Positive charged surface: 349.315	Negative charged surface: 247.235	Volume: 309.75
Hydrophobic surface: 474.759	Hydrophilic surface: 121.791

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.