MMsINC Database Search


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MMsINC code: MMs01029852

Type: Neutral
Formula: C₂₀H₂₀N₄O₃S

SMILES:

S(Cc1cccnc1)C1=Nc2c(n(c3c2cc(OC)cc3)C)C(=O)N1CCO

InChI:

InChI=1/C20H20N4O3S/c1-23-16-6-5-14(27-2)10-15(16)17-18(23)19(26)24(8-9-25)20(22-17)28-12-13-4-3-7-21-11-13/h3-7,10-11,25H,8-9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9235 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -3.82773	SlogP: 3.5765	Reactive groups: 0

Topological Properties
Globularity: 0.0522482	Sterimol/B1: 3.18436	Sterimol/B2: 3.59387	Sterimol/B3: 3.97569
Sterimol/B4: 9.55711	Sterimol/L: 16.4695

Surface and Volume Properties
Accessible surface: 651.129	Positive charged surface: 488.29	Negative charged surface: 157.279	Volume: 364.5
Hydrophobic surface: 530.049	Hydrophilic surface: 121.08

Pharmacophoric Properties
Hydrogen bond donors: 1	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.