MMsINC Database Search


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MMsINC code: MMs03664066

Type: Neutral
Formula: C₁₉H₂₀N₄O₂S

SMILES:

S(=O)(=O)(N\N=C(\C)/c1ccc(-n2ccnc2)cc1)c1cc(ccc1C)C

InChI:

InChI=1/C19H20N4O2S/c1-14-4-5-15(2)19(12-14)26(24,25)22-21-16(3)17-6-8-18(9-7-17)23-11-10-20-13-23/h4-13,22H,1-3H3/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.978 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -4.77528	SlogP: 3.19164	Reactive groups: 0

Topological Properties
Globularity: 0.0571256	Sterimol/B1: 3.24046	Sterimol/B2: 4.82999	Sterimol/B3: 5.13486
Sterimol/B4: 5.21464	Sterimol/L: 18.7025

Surface and Volume Properties
Accessible surface: 614.467	Positive charged surface: 341.18	Negative charged surface: 273.288	Volume: 342.25
Hydrophobic surface: 495.204	Hydrophilic surface: 119.263

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.