MMsINC Database Search


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MMsINC code: MMs02029153

Type: Neutral
Formula: C₁₈H₂₀N₄O₃S

SMILES:

S(=O)(=O)(NCCc1nc2n(c1)C=CC=C2C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H20N4O3S/c1-13-4-3-11-22-12-16(21-18(13)22)9-10-19-26(24,25)17-7-5-15(6-8-17)20-14(2)23/h3-8,11-12,19H,9-10H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.93 kcal/mol

Physical Properties
Molecular Weight: 372.449 g/mol	logS: -2.66239	SlogP: 2.25007	Reactive groups: 0

Topological Properties
Globularity: 0.0413381	Sterimol/B1: 2.48266	Sterimol/B2: 2.86008	Sterimol/B3: 4.32565
Sterimol/B4: 9.38744	Sterimol/L: 18.2105

Surface and Volume Properties
Accessible surface: 650.301	Positive charged surface: 378.629	Negative charged surface: 271.672	Volume: 341.625
Hydrophobic surface: 491.753	Hydrophilic surface: 158.548

Pharmacophoric Properties
Hydrogen bond donors: 2	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.