MMsINC Database Search


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MMsINC code: MMs02032842

Type: Neutral
Formula: C₁₃H₁₃N₃OS₂

SMILES:

S1C2=C(N=C(SCc3cccnc3)N(C)C2=O)CC1

InChI:

InChI=1/C13H13N3OS2/c1-16-12(17)11-10(4-6-18-11)15-13(16)19-8-9-3-2-5-14-7-9/h2-3,5,7H,4,6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1585 kcal/mol

Physical Properties
Molecular Weight: 291.399 g/mol	logS: -3.5052	SlogP: 2.7577	Reactive groups: 0

Topological Properties
Globularity: 0.0625983	Sterimol/B1: 2.18103	Sterimol/B2: 3.53363	Sterimol/B3: 3.69645
Sterimol/B4: 7.55403	Sterimol/L: 15.5908

Surface and Volume Properties
Accessible surface: 503.914	Positive charged surface: 349.505	Negative charged surface: 154.41	Volume: 259.75
Hydrophobic surface: 370.602	Hydrophilic surface: 133.312

Pharmacophoric Properties
Hydrogen bond donors: 0	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.