MMsINC Database Search


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MMsINC code: MMs03678493

Type: Neutral
Formula: C₁₄H₁₁N₃S₂

SMILES:

S1Cc2c(cccc2)C(n2ncnc2)c2ccsc12

InChI:

InChI=1/C14H11N3S2/c1-2-4-11-10(3-1)7-19-14-12(5-6-18-14)13(11)17-9-15-8-16-17/h1-6,8-9,13H,7H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.62 kcal/mol

Physical Properties
Molecular Weight: 285.395 g/mol	logS: -4.522	SlogP: 3.9449	Reactive groups: 0

Topological Properties
Globularity: 0.145465	Sterimol/B1: 2.95003	Sterimol/B2: 3.87095	Sterimol/B3: 5.32704
Sterimol/B4: 5.78637	Sterimol/L: 12.5223

Surface and Volume Properties
Accessible surface: 452.348	Positive charged surface: 230.818	Negative charged surface: 221.529	Volume: 253
Hydrophobic surface: 341.124	Hydrophilic surface: 111.224

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.