MMsINC Database Search


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MMsINC code: MMs01011223

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccc(OCC)cc1)C(=O)NCCOC

InChI:

InChI=1/C21H21N3O3S/c1-3-27-16-7-4-14(5-8-16)17-13-24-18-9-6-15(20(25)22-10-11-26-2)12-19(18)28-21(24)23-17/h4-9,12-13H,3,10-11H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5659 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -5.9743	SlogP: 3.7788	Reactive groups: 0

Topological Properties
Globularity: 0.00648736	Sterimol/B1: 2.70754	Sterimol/B2: 3.16407	Sterimol/B3: 3.1663
Sterimol/B4: 8.13604	Sterimol/L: 22.1965

Surface and Volume Properties
Accessible surface: 696.541	Positive charged surface: 440.833	Negative charged surface: 255.709	Volume: 372.5
Hydrophobic surface: 576.316	Hydrophilic surface: 120.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.