MMsINC Database Search


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MMsINC code: MMs00173603

Type: Neutral
Formula: C₂₃H₂₃N₃O₃S

SMILES:

s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)c2cc(OC)ccc2)cc1

InChI:

InChI=1/C23H23N3O3S/c1-29-20-5-2-4-17(16-20)22(27)24-18-7-9-19(10-8-18)25-11-13-26(14-12-25)23(28)21-6-3-15-30-21/h2-10,15-16H,11-14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.497 kcal/mol

Physical Properties
Molecular Weight: 421.521 g/mol	logS: -5.12265	SlogP: 3.9714	Reactive groups: 0

Topological Properties
Globularity: 0.0359371	Sterimol/B1: 3.34778	Sterimol/B2: 3.89265	Sterimol/B3: 4.64636
Sterimol/B4: 5.44335	Sterimol/L: 22.4092

Surface and Volume Properties
Accessible surface: 697.509	Positive charged surface: 428.611	Negative charged surface: 268.898	Volume: 395.125
Hydrophobic surface: 601.816	Hydrophilic surface: 95.693

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.