MMsINC Database Search


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MMsINC code: MMs03492866

Type: Neutral
Formula: C₁₈H₂₀N₄O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NC(C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H20N4O3S/c1-12(17-20-15-9-4-5-10-16(15)21-17)19-18(23)13-7-6-8-14(11-13)26(24,25)22(2)3/h4-12H,1-3H3,(H,19,23)(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0518 kcal/mol

Physical Properties
Molecular Weight: 372.449 g/mol	logS: -3.7912	SlogP: 2.3997	Reactive groups: 0

Topological Properties
Globularity: 0.0751705	Sterimol/B1: 2.15451	Sterimol/B2: 2.34577	Sterimol/B3: 5.92844
Sterimol/B4: 7.10165	Sterimol/L: 18.6068

Surface and Volume Properties
Accessible surface: 635.351	Positive charged surface: 390.208	Negative charged surface: 245.143	Volume: 341.375
Hydrophobic surface: 485.962	Hydrophilic surface: 149.389

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.