MMsINC Database Search


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MMsINC code: MMs01640602

Type: Neutral
Formula: C₁₉H₁₇ClN₄OS₂

SMILES:

Clc1ccc(Sc2ccccc2NC(=O)CSc2nncn2CC=C)cc1

InChI:

InChI=1/C19H17ClN4OS2/c1-2-11-24-13-21-23-19(24)26-12-18(25)22-16-5-3-4-6-17(16)27-15-9-7-14(20)8-10-15/h2-10,13H,1,11-12H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3095 kcal/mol

Physical Properties
Molecular Weight: 416.957 g/mol	logS: -7.57274	SlogP: 5.2659	Reactive groups: 0

Topological Properties
Globularity: 0.0553151	Sterimol/B1: 2.55777	Sterimol/B2: 4.43842	Sterimol/B3: 5.60061
Sterimol/B4: 5.9066	Sterimol/L: 21.46

Surface and Volume Properties
Accessible surface: 692.334	Positive charged surface: 351.228	Negative charged surface: 341.106	Volume: 373.375
Hydrophobic surface: 493.556	Hydrophilic surface: 198.778

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.