MMsINC Database Search


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MMsINC code: MMs02226927

Type: Tautomer
Formula: C₁₁H₁₆N₂S₂

SMILES:

Sc1ccccc1NC(=S)NCCCC

InChI:

InChI=1/C11H16N2S2/c1-2-3-8-12-11(15)13-9-6-4-5-7-10(9)14/h4-7,14H,2-3,8H2,1H3,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1595 kcal/mol

Physical Properties
Molecular Weight: 240.395 g/mol	logS: -4.70701	SlogP: 3.0618	Reactive groups: 0

Topological Properties
Globularity: 0.0301944	Sterimol/B1: 2.77992	Sterimol/B2: 3.19116	Sterimol/B3: 4.29546
Sterimol/B4: 4.80055	Sterimol/L: 15.9556

Surface and Volume Properties
Accessible surface: 485.1	Positive charged surface: 292.565	Negative charged surface: 192.534	Volume: 232.875
Hydrophobic surface: 330.281	Hydrophilic surface: 154.819

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02226926
NCID-ZINC01565372