MMsINC Database Search


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MMsINC code: MMs02723664

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)=116.601 kcal/mol

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

Topological Properties
Globularity: 0.0892951	Sterimol/B1: 2.31063	Sterimol/B2: 2.72655	Sterimol/B3: 5.51784
Sterimol/B4: 7.99392	Sterimol/L: 17.8171

Surface and Volume Properties
Accessible surface: 632.036	Positive charged surface: 343.232	Negative charged surface: 288.804	Volume: 347.375
Hydrophobic surface: 508.186	Hydrophilic surface: 123.85

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.