MMsINC Database Search


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MMsINC code: MMs01260815

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NCCCC)=O

InChI:

InChI=1/C20H20N2O3S/c1-2-3-10-21-19(23)13-25-20(24)15-12-17(18-9-6-11-26-18)22-16-8-5-4-7-14(15)16/h4-9,11-12H,2-3,10,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.639 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -5.58965	SlogP: 4.0364	Reactive groups: 0

Topological Properties
Globularity: 0.00681977	Sterimol/B1: 2.4824	Sterimol/B2: 2.55305	Sterimol/B3: 6.58049
Sterimol/B4: 7.37243	Sterimol/L: 19.3476

Surface and Volume Properties
Accessible surface: 672.503	Positive charged surface: 394.731	Negative charged surface: 271.814	Volume: 352
Hydrophobic surface: 544.319	Hydrophilic surface: 128.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.