MMsINC Database Search


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MMsINC code: MMs00782219

Type: Neutral
Formula: C₂₂H₁₇N₃O₂S

SMILES:

S(Cc1ccccc1)c1ccccc1C(=O)NC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C22H17N3O2S/c26-20-16-10-4-6-12-18(16)23-22(24-20)25-21(27)17-11-5-7-13-19(17)28-14-15-8-2-1-3-9-15/h1-13H,14H2,(H2,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7443 kcal/mol

Physical Properties
Molecular Weight: 387.463 g/mol	logS: -6.97718	SlogP: 4.4062	Reactive groups: 0

Topological Properties
Globularity: 0.0331179	Sterimol/B1: 2.49405	Sterimol/B2: 3.61713	Sterimol/B3: 3.61864
Sterimol/B4: 10.9311	Sterimol/L: 16.1169

Surface and Volume Properties
Accessible surface: 648.872	Positive charged surface: 357.319	Negative charged surface: 291.553	Volume: 358.125
Hydrophobic surface: 510.054	Hydrophilic surface: 138.818

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.