MMsINC Database Search


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MMsINC code: MMs02143081

Type: Neutral
Formula: C₁₃H₁₁N₃S₃

SMILES:

S1c2c(N(CSc3nc(ccn3)C)C1=S)cccc2

InChI:

InChI=1/C13H11N3S3/c1-9-6-7-14-12(15-9)18-8-16-10-4-2-3-5-11(10)19-13(16)17/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3619 kcal/mol

Physical Properties
Molecular Weight: 305.45 g/mol	logS: -5.9226	SlogP: 3.73182	Reactive groups: 0

Topological Properties
Globularity: 0.0717908	Sterimol/B1: 2.48223	Sterimol/B2: 3.74145	Sterimol/B3: 5.51976
Sterimol/B4: 7.04692	Sterimol/L: 15.3969

Surface and Volume Properties
Accessible surface: 518.14	Positive charged surface: 256.922	Negative charged surface: 261.219	Volume: 267
Hydrophobic surface: 342.094	Hydrophilic surface: 176.046

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.