MMsINC Database Search


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MMsINC code: MMs02681559

Type: Neutral
Formula: C₁₁H₁₂N₄O₂S

SMILES:

S=C1Nc2ncccc2C(=O)N1CCNC(=O)C

InChI:

InChI=1/C11H12N4O2S/c1-7(16)12-5-6-15-10(17)8-3-2-4-13-9(8)14-11(15)18/h2-4H,5-6H2,1H3,(H,12,16)(H,13,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9717 kcal/mol

Physical Properties
Molecular Weight: 264.309 g/mol	logS: -2.29992	SlogP: 0.3703	Reactive groups: 0

Topological Properties
Globularity: 0.046531	Sterimol/B1: 3.32104	Sterimol/B2: 3.51367	Sterimol/B3: 3.54973
Sterimol/B4: 5.85076	Sterimol/L: 15.4079

Surface and Volume Properties
Accessible surface: 467.575	Positive charged surface: 280.407	Negative charged surface: 187.169	Volume: 231.625
Hydrophobic surface: 266.785	Hydrophilic surface: 200.79

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.