MMsINC Database Search


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MMsINC code: MMs01245030

Type: Neutral
Formula: C₁₇H₁₆N₄O₅S₂

SMILES:

S(C1CC(=O)N(C1=O)c1ccc(S(=O)(=O)NC(=O)C)cc1)c1nc(ccn1)C

InChI:

InChI=1/C17H16N4O5S2/c1-10-7-8-18-17(19-10)27-14-9-15(23)21(16(14)24)12-3-5-13(6-4-12)28(25,26)20-11(2)22/h3-8,14H,9H2,1-2H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9735 kcal/mol

Physical Properties
Molecular Weight: 420.47 g/mol	logS: -4.96532	SlogP: 1.03402	Reactive groups: 0

Topological Properties
Globularity: 0.0866894	Sterimol/B1: 2.71902	Sterimol/B2: 2.76438	Sterimol/B3: 5.00821
Sterimol/B4: 8.85047	Sterimol/L: 16.5992

Surface and Volume Properties
Accessible surface: 648.267	Positive charged surface: 349.223	Negative charged surface: 299.045	Volume: 347.625
Hydrophobic surface: 427.571	Hydrophilic surface: 220.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.