MMsINC Database Search


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MMsINC code: MMs03363350

Type: Neutral
Formula: C₁₁H₁₂N₂OS

SMILES:

S1CC=NC1NC(=O)Cc1ccccc1

InChI:

InChI=1/C11H12N2OS/c14-10(13-11-12-6-7-15-11)8-9-4-2-1-3-5-9/h1-6,11H,7-8H2,(H,13,14)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4055 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -2.29701	SlogP: 1.44647	Reactive groups: 0

Topological Properties
Globularity: 0.0654636	Sterimol/B1: 2.24959	Sterimol/B2: 3.4054	Sterimol/B3: 4.18751
Sterimol/B4: 4.20062	Sterimol/L: 14.4384

Surface and Volume Properties
Accessible surface: 441.885	Positive charged surface: 278.984	Negative charged surface: 162.901	Volume: 210
Hydrophobic surface: 316.088	Hydrophilic surface: 125.797

Pharmacophoric Properties
Hydrogen bond donors: 1	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.