MMsINC Database Search


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MMsINC code: MMs01337910

Type: Neutral
Formula: C₁₃H₁₁N₃S₂

SMILES:

s1c2c(nc1CSc1nc(ccn1)C)cccc2

InChI:

InChI=1/C13H11N3S2/c1-9-6-7-14-13(15-9)17-8-12-16-10-4-2-3-5-11(10)18-12/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.716 kcal/mol

Physical Properties
Molecular Weight: 273.384 g/mol	logS: -4.5091	SlogP: 3.95342	Reactive groups: 0

Topological Properties
Globularity: 0.0458518	Sterimol/B1: 2.25654	Sterimol/B2: 3.61539	Sterimol/B3: 4.12049
Sterimol/B4: 5.66581	Sterimol/L: 16.968

Surface and Volume Properties
Accessible surface: 506.617	Positive charged surface: 286.883	Negative charged surface: 219.734	Volume: 246.875
Hydrophobic surface: 419.663	Hydrophilic surface: 86.954

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.