MMsINC Database Search


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MMsINC code: MMs01022850

Type: Neutral
Formula: C₁₇H₁₈N₄O₄S₂

SMILES:

S1CC(=O)Nc2cc(S(=O)(=O)N(CC(=O)NCc3ncccc3)C)ccc12

InChI:

InChI=1/C17H18N4O4S2/c1-21(10-16(22)19-9-12-4-2-3-7-18-12)27(24,25)13-5-6-15-14(8-13)20-17(23)11-26-15/h2-8H,9-11H2,1H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1367 kcal/mol

Physical Properties
Molecular Weight: 406.487 g/mol	logS: -3.50602	SlogP: 1.3291	Reactive groups: 0

Topological Properties
Globularity: 0.0351365	Sterimol/B1: 2.19206	Sterimol/B2: 2.98882	Sterimol/B3: 4.53384
Sterimol/B4: 7.34921	Sterimol/L: 19.8243

Surface and Volume Properties
Accessible surface: 643.645	Positive charged surface: 392.826	Negative charged surface: 250.818	Volume: 348.25
Hydrophobic surface: 422.254	Hydrophilic surface: 221.391

Pharmacophoric Properties
Hydrogen bond donors: 2	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.