MMsINC Database Search


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MMsINC code: MMs02146619

Type: Neutral
Formula: C₁₇H₁₂N₂S₂

SMILES:

s1c2c(cccc2)c(C)c1-c1nc(sc1)-c1ccncc1

InChI:

InChI=1/C17H12N2S2/c1-11-13-4-2-3-5-15(13)21-16(11)14-10-20-17(19-14)12-6-8-18-9-7-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9473 kcal/mol

Physical Properties
Molecular Weight: 308.429 g/mol	logS: -5.70691	SlogP: 5.39522	Reactive groups: 0

Topological Properties
Globularity: 0.00302594	Sterimol/B1: 2.19536	Sterimol/B2: 2.51222	Sterimol/B3: 3.19585
Sterimol/B4: 6.4638	Sterimol/L: 16.9255

Surface and Volume Properties
Accessible surface: 514.853	Positive charged surface: 277.443	Negative charged surface: 232.116	Volume: 285.125
Hydrophobic surface: 482.129	Hydrophilic surface: 32.724

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.