MMsINC Database Search


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MMsINC code: MMs00400076

Type: Ionized
Formula: C₁₈H₂₁N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N=C2C=C(C(C)C)C(=O)C(=C2)C(C)C)cc1

InChI:

InChI=1/C18H21N2O3S/c1-11(2)16-9-14(10-17(12(3)4)18(16)21)20-13-5-7-15(8-6-13)24(19,22)23/h5-12H,1-4H3,(H-,19,22,23)/q-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9734 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -5.67813	SlogP: 3.4782	Reactive groups: 1

Topological Properties
Globularity: 0.103061	Sterimol/B1: 2.4614	Sterimol/B2: 2.92893	Sterimol/B3: 4.91868
Sterimol/B4: 7.19422	Sterimol/L: 16.6789

Surface and Volume Properties
Accessible surface: 609.388	Positive charged surface: 350.165	Negative charged surface: 259.223	Volume: 330.375
Hydrophobic surface: 406.858	Hydrophilic surface: 202.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	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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Parent related molecule:

MMs00400075
ASINEX-ZINC04903895