MMsINC Database Search


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MMsINC code: MMs02029521

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂S

SMILES:

Clc1cc(NC(=O)CSc2nccn2Cc2occc2)ccc1C

InChI:

InChI=1/C17H16ClN3O2S/c1-12-4-5-13(9-15(12)18)20-16(22)11-24-17-19-6-7-21(17)10-14-3-2-8-23-14/h2-9H,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2188 kcal/mol

Physical Properties
Molecular Weight: 361.853 g/mol	logS: -5.91691	SlogP: 4.48342	Reactive groups: 0

Topological Properties
Globularity: 0.0494372	Sterimol/B1: 3.17896	Sterimol/B2: 4.15057	Sterimol/B3: 4.64225
Sterimol/B4: 6.54798	Sterimol/L: 17.9135

Surface and Volume Properties
Accessible surface: 621.504	Positive charged surface: 349.956	Negative charged surface: 271.548	Volume: 324.375
Hydrophobic surface: 511.192	Hydrophilic surface: 110.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.