MMsINC Database Search


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MMsINC code: MMs01687780

Type: Neutral
Formula: C₁₉H₁₈N₄O₃S

SMILES:

s1cccc1\C=C\C(=O)N(C)C=1C(=O)NC(=O)N(Cc2ccccc2)C=1N

InChI:

InChI=1/C19H18N4O3S/c1-22(15(24)10-9-14-8-5-11-27-14)16-17(20)23(19(26)21-18(16)25)12-13-6-3-2-4-7-13/h2-11H,12,20H2,1H3,(H,21,25,26)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7853 kcal/mol

Physical Properties
Molecular Weight: 382.444 g/mol	logS: -4.3336	SlogP: 2.3659	Reactive groups: 0

Topological Properties
Globularity: 0.0954209	Sterimol/B1: 2.24607	Sterimol/B2: 2.4679	Sterimol/B3: 5.45621
Sterimol/B4: 7.43539	Sterimol/L: 17.6876

Surface and Volume Properties
Accessible surface: 614.858	Positive charged surface: 328.805	Negative charged surface: 286.053	Volume: 344
Hydrophobic surface: 452.408	Hydrophilic surface: 162.45

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.