MMsINC Database Search


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MMsINC code: MMs01479894

Type: Neutral
Formula: C₂₀H₂₀N₄O₃S

SMILES:

S(CC(=O)Nc1ccccc1C(OCC)=O)c1nnc(n1C)-c1ccccc1

InChI:

InChI=1/C20H20N4O3S/c1-3-27-19(26)15-11-7-8-12-16(15)21-17(25)13-28-20-23-22-18(24(20)2)14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8538 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -6.89156	SlogP: 3.7488	Reactive groups: 0

Topological Properties
Globularity: 0.0211384	Sterimol/B1: 2.57084	Sterimol/B2: 2.79927	Sterimol/B3: 3.95012
Sterimol/B4: 9.41341	Sterimol/L: 21.0092

Surface and Volume Properties
Accessible surface: 692.197	Positive charged surface: 425.042	Negative charged surface: 267.155	Volume: 366.125
Hydrophobic surface: 535.094	Hydrophilic surface: 157.103

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.