MMsINC Database Search


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MMsINC code: MMs01016509

Type: Neutral
Formula: C₂₁H₁₈N₄O₂S

SMILES:

s1c-2c(cc1C(=O)N1CCN(CC1)c1ncccc1)C(=O)Nc1c-2cccc1

InChI:

InChI=1/C21H18N4O2S/c26-20-15-13-17(28-19(15)14-5-1-2-6-16(14)23-20)21(27)25-11-9-24(10-12-25)18-7-3-4-8-22-18/h1-8,13H,9-12H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.187 kcal/mol

Physical Properties
Molecular Weight: 390.467 g/mol	logS: -4.87507	SlogP: 3.3382	Reactive groups: 0

Topological Properties
Globularity: 0.0544006	Sterimol/B1: 2.53164	Sterimol/B2: 3.04928	Sterimol/B3: 4.66748
Sterimol/B4: 7.82286	Sterimol/L: 18.0731

Surface and Volume Properties
Accessible surface: 624.915	Positive charged surface: 383.24	Negative charged surface: 241.675	Volume: 351.5
Hydrophobic surface: 497.897	Hydrophilic surface: 127.018

Pharmacophoric Properties
Hydrogen bond donors: 1	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.