MMsINC Database Search


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MMsINC code: MMs02610305

Type: Neutral
Formula: C₂₁H₁₇ClN₄S

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1cc(cnc1)-c1sccc1)C

InChI:

InChI=1/C21H17ClN4S/c1-14-25-19(16-9-17(13-23-12-16)20-3-2-8-27-20)10-21(26-14)24-11-15-4-6-18(22)7-5-15/h2-10,12-13H,11H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3552 kcal/mol

Physical Properties
Molecular Weight: 392.914 g/mol	logS: -6.07591	SlogP: 6.10742	Reactive groups: 0

Topological Properties
Globularity: 0.0256044	Sterimol/B1: 2.05319	Sterimol/B2: 3.61504	Sterimol/B3: 3.62256
Sterimol/B4: 8.85209	Sterimol/L: 21.6098

Surface and Volume Properties
Accessible surface: 671.359	Positive charged surface: 345.679	Negative charged surface: 320.088	Volume: 366.25
Hydrophobic surface: 588.275	Hydrophilic surface: 83.084

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.