MMsINC Database Search


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MMsINC code: MMs01032407

Type: Neutral
Formula: C₂₀H₁₆N₄O₃S

SMILES:

s1cccc1CN1C(=O)c2cccnc2N(CC(=O)Nc2ccccc2)C1=O

InChI:

InChI=1/C20H16N4O3S/c25-17(22-14-6-2-1-3-7-14)13-23-18-16(9-4-10-21-18)19(26)24(20(23)27)12-15-8-5-11-28-15/h1-11H,12-13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7725 kcal/mol

Physical Properties
Molecular Weight: 392.439 g/mol	logS: -4.35004	SlogP: 3.6306	Reactive groups: 0

Topological Properties
Globularity: 0.0998562	Sterimol/B1: 2.98563	Sterimol/B2: 3.61463	Sterimol/B3: 4.71013
Sterimol/B4: 8.23997	Sterimol/L: 17.8344

Surface and Volume Properties
Accessible surface: 629.595	Positive charged surface: 362.967	Negative charged surface: 266.629	Volume: 349.5
Hydrophobic surface: 524.132	Hydrophilic surface: 105.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.