MMsINC Database Search


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MMsINC code: MMs02689768

Type: Neutral
Formula: C₁₁H₇N₃S₂

SMILES:

s1ccnc1-c1nc(ccc1)-c1sccn1

InChI:

InChI=1/C11H7N3S2/c1-2-8(10-12-4-6-15-10)14-9(3-1)11-13-5-7-16-11/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6176 kcal/mol

Physical Properties
Molecular Weight: 245.33 g/mol	logS: -3.17492	SlogP: 3.3286	Reactive groups: 0

Topological Properties
Globularity: 4.42365e-07	Sterimol/B1: 2.19072	Sterimol/B2: 2.19161	Sterimol/B3: 2.56462
Sterimol/B4: 7.21974	Sterimol/L: 14.5519

Surface and Volume Properties
Accessible surface: 437.98	Positive charged surface: 226.04	Negative charged surface: 211.94	Volume: 213.875
Hydrophobic surface: 372.277	Hydrophilic surface: 65.703

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.