MMsINC Database Search


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MMsINC code: MMs03939833

Type: Neutral
Formula: C₁₉H₂₀N₄O₂S

SMILES:

S(=O)(=O)(N\N=C/c1c(n(nc1C)-c1ccccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C19H20N4O2S/c1-14-9-11-18(12-10-14)26(24,25)22-20-13-19-15(2)21-23(16(19)3)17-7-5-4-6-8-17/h4-13,22H,1-3H3/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.313 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -4.76725	SlogP: 3.10996	Reactive groups: 0

Topological Properties
Globularity: 0.0547245	Sterimol/B1: 2.88775	Sterimol/B2: 3.19984	Sterimol/B3: 5.34641
Sterimol/B4: 5.61295	Sterimol/L: 19.3927

Surface and Volume Properties
Accessible surface: 622.375	Positive charged surface: 340.374	Negative charged surface: 282.002	Volume: 346.125
Hydrophobic surface: 508.305	Hydrophilic surface: 114.07

Pharmacophoric Properties
Hydrogen bond donors: 1	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.