MMsINC Database Search


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MMsINC code: MMs02899288

Type: Neutral
Formula: C₁₇H₂₄N₄O₂S

SMILES:

S(CCC(Nc1nc(nc2c1cccc2)CCN(C)C)C(O)=O)C

InChI:

InChI=1/C17H24N4O2S/c1-21(2)10-8-15-18-13-7-5-4-6-12(13)16(20-15)19-14(17(22)23)9-11-24-3/h4-7,14H,8-11H2,1-3H3,(H,22,23)(H,18,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0832 kcal/mol

Physical Properties
Molecular Weight: 348.471 g/mol	logS: -3.19637	SlogP: 2.35207	Reactive groups: 0

Topological Properties
Globularity: 0.132923	Sterimol/B1: 3.96397	Sterimol/B2: 4.38657	Sterimol/B3: 4.40315
Sterimol/B4: 8.46485	Sterimol/L: 16.8988

Surface and Volume Properties
Accessible surface: 643.806	Positive charged surface: 440.37	Negative charged surface: 197.867	Volume: 339.25
Hydrophobic surface: 491.067	Hydrophilic surface: 152.739

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.