MMsINC Database Search


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MMsINC code: MMs03445020

Type: Neutral
Formula: C₁₇H₂₂N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CCCCCC)cc1

InChI:

InChI=1/C17H22N4O3S/c1-2-3-4-5-7-16(22)20-14-8-10-15(11-9-14)25(23,24)21-17-18-12-6-13-19-17/h6,8-13H,2-5,7H2,1H3,(H,20,22)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.52172 kcal/mol

Physical Properties
Molecular Weight: 362.454 g/mol	logS: -5.02342	SlogP: 3.1863	Reactive groups: 0

Topological Properties
Globularity: 0.0255509	Sterimol/B1: 3.18585	Sterimol/B2: 4.07619	Sterimol/B3: 4.93986
Sterimol/B4: 5.05498	Sterimol/L: 21.3589

Surface and Volume Properties
Accessible surface: 644.774	Positive charged surface: 438.588	Negative charged surface: 206.186	Volume: 335.625
Hydrophobic surface: 463.316	Hydrophilic surface: 181.458

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.