MMsINC Database Search


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MMsINC code: MMs01829800

Type: Neutral
Formula: C₂₀H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)\C=C\c2ccccc2)cc1

InChI:

InChI=1/C20H18N4O3S/c1-15-13-14-21-20(22-15)24-28(26,27)18-10-8-17(9-11-18)23-19(25)12-7-16-5-3-2-4-6-16/h2-14H,1H3,(H,23,25)(H,21,22,24)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7378 kcal/mol

Physical Properties
Molecular Weight: 394.455 g/mol	logS: -5.34052	SlogP: 3.23772	Reactive groups: 0

Topological Properties
Globularity: 0.0444429	Sterimol/B1: 2.35575	Sterimol/B2: 2.49258	Sterimol/B3: 5.55086
Sterimol/B4: 8.82299	Sterimol/L: 18.9351

Surface and Volume Properties
Accessible surface: 662.194	Positive charged surface: 361.377	Negative charged surface: 300.817	Volume: 357.125
Hydrophobic surface: 509.682	Hydrophilic surface: 152.512

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.