MMsINC Database Search


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MMsINC code: MMs02039578

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S(CCNC(=O)c1cccc(OC)c1OC)c1[nH]c(cn1)-c1ccc(cc1)C

InChI:

InChI=1/C21H23N3O3S/c1-14-7-9-15(10-8-14)17-13-23-21(24-17)28-12-11-22-20(25)16-5-4-6-18(26-2)19(16)27-3/h4-10,13H,11-12H2,1-3H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3229 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -6.52257	SlogP: 3.92442	Reactive groups: 0

Topological Properties
Globularity: 0.00574586	Sterimol/B1: 2.67931	Sterimol/B2: 2.88929	Sterimol/B3: 4.43725
Sterimol/B4: 5.42684	Sterimol/L: 24.4532

Surface and Volume Properties
Accessible surface: 712.912	Positive charged surface: 485.622	Negative charged surface: 227.29	Volume: 382.5
Hydrophobic surface: 586.376	Hydrophilic surface: 126.536

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.