MMsINC Database Search


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MMsINC code: MMs02255856

Type: Neutral
Formula: C₁₄H₁₃N₃S₂

SMILES:

S=C(Nc1ccccc1)NC(=S)Nc1ccccc1

InChI:

InChI=1/C14H13N3S2/c18-13(15-11-7-3-1-4-8-11)17-14(19)16-12-9-5-2-6-10-12/h1-10H,(H3,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.357 kcal/mol

Physical Properties
Molecular Weight: 287.411 g/mol	logS: -5.93218	SlogP: 3.37	Reactive groups: 0

Topological Properties
Globularity: 0.0171468	Sterimol/B1: 2.84465	Sterimol/B2: 3.36084	Sterimol/B3: 3.59232
Sterimol/B4: 5.15396	Sterimol/L: 16.3985

Surface and Volume Properties
Accessible surface: 515.584	Positive charged surface: 258.498	Negative charged surface: 257.086	Volume: 266.875
Hydrophobic surface: 359.901	Hydrophilic surface: 155.683

Pharmacophoric Properties
Hydrogen bond donors: 3	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.