MMsINC Database Search


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MMsINC code: MMs03021157

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(C)c1cc2c(N(C)C(=O)CN=C2c2ccccc2)cc1)C

InChI:

InChI=1/C18H19N3O3S/c1-20-16-10-9-14(21(2)25(3,23)24)11-15(16)18(19-12-17(20)22)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.94 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -3.71096	SlogP: 1.8962	Reactive groups: 0

Topological Properties
Globularity: 0.143361	Sterimol/B1: 2.25873	Sterimol/B2: 2.34513	Sterimol/B3: 5.21811
Sterimol/B4: 9.95914	Sterimol/L: 13.7639

Surface and Volume Properties
Accessible surface: 562.902	Positive charged surface: 347.219	Negative charged surface: 215.683	Volume: 325.125
Hydrophobic surface: 453.41	Hydrophilic surface: 109.492

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.