MMsINC Database Search


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MMsINC code: MMs00729325

Type: Neutral
Formula: C₁₈H₁₆ClN₃S

SMILES:

Clc1ccccc1-c1nnc(SC\C=C\c2ccccc2)n1C

InChI:

InChI=1/C18H16ClN3S/c1-22-17(15-11-5-6-12-16(15)19)20-21-18(22)23-13-7-10-14-8-3-2-4-9-14/h2-12H,13H2,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6662 kcal/mol

Physical Properties
Molecular Weight: 341.866 g/mol	logS: -7.1942	SlogP: 5.3002	Reactive groups: 0

Topological Properties
Globularity: 0.0381116	Sterimol/B1: 2.16871	Sterimol/B2: 2.92761	Sterimol/B3: 4.66263
Sterimol/B4: 6.52282	Sterimol/L: 20.4139

Surface and Volume Properties
Accessible surface: 609.16	Positive charged surface: 313.163	Negative charged surface: 295.997	Volume: 322
Hydrophobic surface: 526.838	Hydrophilic surface: 82.322

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.