MMsINC Database Search


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MMsINC code: MMs02031985

Type: Neutral
Formula: C₁₈H₁₆ClN₃OS

SMILES:

Clc1ccc(cc1)C=1N(CC)/C(/SC=1)=N/N=C\c1ccc(O)cc1

InChI:

InChI=1/C18H16ClN3OS/c1-2-22-17(14-5-7-15(19)8-6-14)12-24-18(22)21-20-11-13-3-9-16(23)10-4-13/h3-12,23H,2H2,1H3/b20-11-,21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.717 kcal/mol

Physical Properties
Molecular Weight: 357.865 g/mol	logS: -5.16557	SlogP: 4.8028	Reactive groups: 0

Topological Properties
Globularity: 0.0457401	Sterimol/B1: 2.07402	Sterimol/B2: 3.63762	Sterimol/B3: 4.67789
Sterimol/B4: 6.62551	Sterimol/L: 17.3376

Surface and Volume Properties
Accessible surface: 583.557	Positive charged surface: 294.165	Negative charged surface: 289.392	Volume: 327.75
Hydrophobic surface: 416.625	Hydrophilic surface: 166.932

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: no related molecules available.