MMsINC Database Search


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MMsINC code: MMs01255557

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1nc2c(n1CCOC)cccc2

InChI:

InChI=1/C20H21N3O2S/c1-25-13-12-23-18-9-5-3-7-16(18)21-20(23)26-14-19(24)22-11-10-15-6-2-4-8-17(15)22/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8541 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -5.53868	SlogP: 3.63047	Reactive groups: 0

Topological Properties
Globularity: 0.0316951	Sterimol/B1: 2.11535	Sterimol/B2: 2.30831	Sterimol/B3: 4.19291
Sterimol/B4: 10.204	Sterimol/L: 16.2105

Surface and Volume Properties
Accessible surface: 634.975	Positive charged surface: 419.877	Negative charged surface: 215.098	Volume: 352.375
Hydrophobic surface: 546.254	Hydrophilic surface: 88.721

Pharmacophoric Properties
Hydrogen bond donors: 0	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.