MMsINC Database Search


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MMsINC code: MMs00191500

Type: Neutral
Formula: C₂₂H₂₀N₂O₃S

SMILES:

s1c2c(nc1N1C(C(C(=O)C)C(=O)C1=O)c1ccc(cc1)C(C)C)cccc2

InChI:

InChI=1/C22H20N2O3S/c1-12(2)14-8-10-15(11-9-14)19-18(13(3)25)20(26)21(27)24(19)22-23-16-6-4-5-7-17(16)28-22/h4-12,18-19H,1-3H3/t18-,19-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1497 kcal/mol

Physical Properties
Molecular Weight: 392.479 g/mol	logS: -6.61547	SlogP: 4.3774	Reactive groups: 0

Topological Properties
Globularity: 0.140003	Sterimol/B1: 2.4831	Sterimol/B2: 3.75225	Sterimol/B3: 4.02737
Sterimol/B4: 11.5327	Sterimol/L: 14.745

Surface and Volume Properties
Accessible surface: 637.97	Positive charged surface: 353.021	Negative charged surface: 284.949	Volume: 367.5
Hydrophobic surface: 469.355	Hydrophilic surface: 168.615

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

MMs00191503
ASINEX-ZINC00849069