MMsINC Database Search


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MMsINC code: MMs02315137

Type: Neutral
Formula: C₁₁H₁₂N₂OS

SMILES:

S(Cc1[n+]([O-])c(c2c(n1)cccc2)C)C

InChI:

InChI=1/C11H12N2OS/c1-8-9-5-3-4-6-10(9)12-11(7-15-2)13(8)14/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2939 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -3.57836	SlogP: 2.30602	Reactive groups: 0

Topological Properties
Globularity: 0.0353613	Sterimol/B1: 2.1366	Sterimol/B2: 2.74595	Sterimol/B3: 3.1213
Sterimol/B4: 7.4098	Sterimol/L: 13.4912

Surface and Volume Properties
Accessible surface: 427.19	Positive charged surface: 228.531	Negative charged surface: 193.348	Volume: 207.875
Hydrophobic surface: 336.807	Hydrophilic surface: 90.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.