MMsINC Database Search


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MMsINC code: MMs01769654

Type: Neutral
Formula: C₂₄H₂₂N₂O₃S

SMILES:

s1cccc1C(=O)C1C(N(C(=O)C1=O)c1nc(ccc1)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C24H22N2O3S/c1-14(2)16-9-11-17(12-10-16)21-20(22(27)18-7-5-13-30-18)23(28)24(29)26(21)19-8-4-6-15(3)25-19/h4-14,20-21H,1-3H3/t20-,21+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9469 kcal/mol

Physical Properties
Molecular Weight: 418.517 g/mol	logS: -6.26234	SlogP: 4.82652	Reactive groups: 0

Topological Properties
Globularity: 0.141102	Sterimol/B1: 2.48028	Sterimol/B2: 3.11	Sterimol/B3: 5.12367
Sterimol/B4: 12.0962	Sterimol/L: 15.598

Surface and Volume Properties
Accessible surface: 681.64	Positive charged surface: 361.678	Negative charged surface: 319.962	Volume: 393.625
Hydrophobic surface: 538.199	Hydrophilic surface: 143.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01769657
IBS-ZINC01464366