MMsINC Database Search


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MMsINC code: MMs01211632

Type: Neutral
Formula: C₁₈H₂₀N₄O₃S

SMILES:

S(Cc1oc(cc1)C(=O)NCc1occc1)c1nc(cc(n1)N(C)C)C

InChI:

InChI=1/C18H20N4O3S/c1-12-9-16(22(2)3)21-18(20-12)26-11-14-6-7-15(25-14)17(23)19-10-13-5-4-8-24-13/h4-9H,10-11H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.811 kcal/mol

Physical Properties
Molecular Weight: 372.449 g/mol	logS: -5.80093	SlogP: 3.79212	Reactive groups: 0

Topological Properties
Globularity: 0.094726	Sterimol/B1: 2.15262	Sterimol/B2: 4.6844	Sterimol/B3: 6.96056
Sterimol/B4: 7.50618	Sterimol/L: 18.1285

Surface and Volume Properties
Accessible surface: 688.258	Positive charged surface: 444.266	Negative charged surface: 243.993	Volume: 346.875
Hydrophobic surface: 544.914	Hydrophilic surface: 143.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.