MMsINC Database Search


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MMsINC code: MMs00236576

Type: Neutral
Formula: C₂₁H₁₈N₄O₂S

SMILES:

S(CC(=O)Nc1ccccc1OC)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H18N4O2S/c1-27-18-11-5-4-10-17(18)23-19(26)13-28-21-14(7-6-12-22-21)20-24-15-8-2-3-9-16(15)25-20/h2-12H,13H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.271 kcal/mol

Physical Properties
Molecular Weight: 390.467 g/mol	logS: -6.61157	SlogP: 4.3643	Reactive groups: 0

Topological Properties
Globularity: 0.0147277	Sterimol/B1: 2.27757	Sterimol/B2: 4.04025	Sterimol/B3: 5.59149
Sterimol/B4: 7.4583	Sterimol/L: 18.2958

Surface and Volume Properties
Accessible surface: 668.608	Positive charged surface: 441.816	Negative charged surface: 226.792	Volume: 361.625
Hydrophobic surface: 565.625	Hydrophilic surface: 102.983

Pharmacophoric Properties
Hydrogen bond donors: 3	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.