MMsINC Database Search


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MMsINC code: MMs02128846

Type: Neutral
Formula: C₁₅H₁₂N₂S₂

SMILES:

s1cccc1-c1nc(cc(SC)c1)-c1ccncc1

InChI:

InChI=1/C15H12N2S2/c1-18-12-9-13(11-4-6-16-7-5-11)17-14(10-12)15-3-2-8-19-15/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0042 kcal/mol

Physical Properties
Molecular Weight: 284.407 g/mol	logS: -4.30291	SlogP: 4.594	Reactive groups: 0

Topological Properties
Globularity: 0.00520962	Sterimol/B1: 2.37499	Sterimol/B2: 2.37512	Sterimol/B3: 2.50522
Sterimol/B4: 9.72873	Sterimol/L: 13.8629

Surface and Volume Properties
Accessible surface: 504.664	Positive charged surface: 254.112	Negative charged surface: 245.252	Volume: 267.125
Hydrophobic surface: 425.989	Hydrophilic surface: 78.675

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.