MMsINC Database Search


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MMsINC code: MMs02298704

Type: Neutral
Formula: C₁₃H₁₆N₂OS

SMILES:

S(C(=O)N(CCc1c2c([nH]c1)cccc2)C)C

InChI:

InChI=1/C13H16N2OS/c1-15(13(16)17-2)8-7-10-9-14-12-6-4-3-5-11(10)12/h3-6,9,14H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.947 kcal/mol

Physical Properties
Molecular Weight: 248.35 g/mol	logS: -2.82423	SlogP: 3.12517	Reactive groups: 0

Topological Properties
Globularity: 0.0275199	Sterimol/B1: 2.00524	Sterimol/B2: 2.6847	Sterimol/B3: 2.8921
Sterimol/B4: 6.64702	Sterimol/L: 15.93

Surface and Volume Properties
Accessible surface: 483.765	Positive charged surface: 302.399	Negative charged surface: 176.629	Volume: 245.5
Hydrophobic surface: 379.167	Hydrophilic surface: 104.598

Pharmacophoric Properties
Hydrogen bond donors: 1	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.