MMsINC Database Search


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MMsINC code: MMs02029199

Type: Neutral
Formula: C₁₅H₁₇N₃O₄S₂

SMILES:

S1C=Cn2cc(nc12)CCNS(=O)(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C15H17N3O4S2/c1-21-13-4-3-12(9-14(13)22-2)24(19,20)16-6-5-11-10-18-7-8-23-15(18)17-11/h3-4,7-10,16H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7707 kcal/mol

Physical Properties
Molecular Weight: 367.45 g/mol	logS: -3.01973	SlogP: 1.95517	Reactive groups: 0

Topological Properties
Globularity: 0.106238	Sterimol/B1: 2.37318	Sterimol/B2: 3.65596	Sterimol/B3: 6.09798
Sterimol/B4: 6.98941	Sterimol/L: 16.5509

Surface and Volume Properties
Accessible surface: 607.414	Positive charged surface: 368.668	Negative charged surface: 238.746	Volume: 313.5
Hydrophobic surface: 460.434	Hydrophilic surface: 146.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.