MMsINC Database Search


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MMsINC code: MMs01948728

Type: Neutral
Formula: C₁₉H₂₀N₄O₃S

SMILES:

S(=O)(=O)(Nc1cc2ncn(c2cc1)CC)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C19H20N4O3S/c1-3-22-12-20-17-11-15(4-6-19(17)22)21-27(25,26)16-5-7-18-14(10-16)8-9-23(18)13(2)24/h4-7,10-12,21H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7318 kcal/mol

Physical Properties
Molecular Weight: 384.46 g/mol	logS: -3.97497	SlogP: 3.03237	Reactive groups: 0

Topological Properties
Globularity: 0.105399	Sterimol/B1: 3.07617	Sterimol/B2: 3.57638	Sterimol/B3: 4.82953
Sterimol/B4: 8.09374	Sterimol/L: 16.6797

Surface and Volume Properties
Accessible surface: 613.411	Positive charged surface: 387.545	Negative charged surface: 225.866	Volume: 346.875
Hydrophobic surface: 449.441	Hydrophilic surface: 163.97

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.