MMsINC Database Search


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MMsINC code: MMs03308506

Type: Neutral
Formula: C₁₄H₁₃NOS

SMILES:

S(\N=C(/C)\c1ccccc1O)c1ccccc1

InChI:

InChI=1/C14H13NOS/c1-11(13-9-5-6-10-14(13)16)15-17-12-7-3-2-4-8-12/h2-10,16H,1H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3511 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -4.35763	SlogP: 3.9085	Reactive groups: 0

Topological Properties
Globularity: 0.087377	Sterimol/B1: 2.01155	Sterimol/B2: 3.07836	Sterimol/B3: 4.37521
Sterimol/B4: 6.77167	Sterimol/L: 14.0038

Surface and Volume Properties
Accessible surface: 475.072	Positive charged surface: 264.966	Negative charged surface: 210.106	Volume: 238.875
Hydrophobic surface: 430.358	Hydrophilic surface: 44.714

Pharmacophoric Properties
Hydrogen bond donors: 1	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.