MMsINC Database Search


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MMsINC code: MMs00613108

Type: Neutral
Formula: C₁₄H₁₁NOS

SMILES:

S(Cc1ccccc1)c1oc2c(n1)cccc2

InChI:

InChI=1/C14H11NOS/c1-2-6-11(7-3-1)10-17-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5652 kcal/mol

Physical Properties
Molecular Weight: 241.314 g/mol	logS: -5.40593	SlogP: 4.3865	Reactive groups: 0

Topological Properties
Globularity: 0.0531203	Sterimol/B1: 3.61689	Sterimol/B2: 3.62075	Sterimol/B3: 3.74179
Sterimol/B4: 3.99945	Sterimol/L: 16.2931

Surface and Volume Properties
Accessible surface: 470.774	Positive charged surface: 248.644	Negative charged surface: 222.129	Volume: 231.5
Hydrophobic surface: 388.299	Hydrophilic surface: 82.475

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.