MMsINC Database Search


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MMsINC code: MMs01689124

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(CC(=O)NC(=O)NCC)c1nc2c(ccc(OC)c2)c(c1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4321 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -6.51115	SlogP: 3.8482	Reactive groups: 0

Topological Properties
Globularity: 0.0145613	Sterimol/B1: 3.04399	Sterimol/B2: 3.13671	Sterimol/B3: 6.30128
Sterimol/B4: 7.19185	Sterimol/L: 20.9338

Surface and Volume Properties
Accessible surface: 692.9	Positive charged surface: 445.589	Negative charged surface: 238.386	Volume: 371.125
Hydrophobic surface: 502.255	Hydrophilic surface: 190.645

Pharmacophoric Properties
Hydrogen bond donors: 2	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.