MMsINC Database Search


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MMsINC code: MMs02067970

Type: Neutral
Formula: C₁₅H₁₄N₄O₄S

SMILES:

S1(=O)(=O)N(CCC(=O)Nc2nc(ccn2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C15H14N4O4S/c1-10-6-8-16-15(17-10)18-13(20)7-9-19-14(21)11-4-2-3-5-12(11)24(19,22)23/h2-6,8H,7,9H2,1H3,(H,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.352 kcal/mol

Physical Properties
Molecular Weight: 346.367 g/mol	logS: -3.52281	SlogP: 0.95832	Reactive groups: 0

Topological Properties
Globularity: 0.0437954	Sterimol/B1: 2.14566	Sterimol/B2: 3.44046	Sterimol/B3: 4.41655
Sterimol/B4: 5.85812	Sterimol/L: 18.9215

Surface and Volume Properties
Accessible surface: 574.553	Positive charged surface: 335.65	Negative charged surface: 238.903	Volume: 291.875
Hydrophobic surface: 396.129	Hydrophilic surface: 178.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.