MMsINC Database Search


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MMsINC code: MMs01485849

Type: Neutral
Formula: C₁₇H₂₂N₄O₃S

SMILES:

S(CC(=O)NC(=O)NCC)C1=Nc2c(cccc2)C(=O)N1CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3673 kcal/mol

Physical Properties
Molecular Weight: 362.454 g/mol	logS: -4.90581	SlogP: 2.5089	Reactive groups: 0

Topological Properties
Globularity: 0.0273852	Sterimol/B1: 2.10858	Sterimol/B2: 2.52822	Sterimol/B3: 4.2613
Sterimol/B4: 11.8768	Sterimol/L: 17.9572

Surface and Volume Properties
Accessible surface: 657.7	Positive charged surface: 441.555	Negative charged surface: 216.145	Volume: 338.625
Hydrophobic surface: 445.933	Hydrophilic surface: 211.767

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.