MMsINC Database Search


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MMsINC code: MMs01311574

Type: Neutral
Formula: C₂₀H₁₇N₃O₃S₂

SMILES:

s1c(C)c(nc1NC(=O)CSc1oc2c(n1)cccc2)-c1ccc(OC)cc1

InChI:

InChI=1/C20H17N3O3S2/c1-12-18(13-7-9-14(25-2)10-8-13)23-19(28-12)22-17(24)11-27-20-21-15-5-3-4-6-16(15)26-20/h3-10H,11H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2132 kcal/mol

Physical Properties
Molecular Weight: 411.506 g/mol	logS: -7.86478	SlogP: 4.99912	Reactive groups: 0

Topological Properties
Globularity: 0.00793095	Sterimol/B1: 2.37976	Sterimol/B2: 2.61551	Sterimol/B3: 3.35136
Sterimol/B4: 7.33807	Sterimol/L: 23.8259

Surface and Volume Properties
Accessible surface: 683.331	Positive charged surface: 401.813	Negative charged surface: 281.518	Volume: 364.625
Hydrophobic surface: 523.562	Hydrophilic surface: 159.769

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.