MMsINC Database Search


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MMsINC code: MMs00608694

Type: Neutral
Formula: C₁₇H₁₆N₄O₂S

SMILES:

S=C(Nc1cc(ccc1)-c1oc2cccnc2n1)NC(=O)CCC

InChI:

InChI=1/C17H16N4O2S/c1-2-5-14(22)20-17(24)19-12-7-3-6-11(10-12)16-21-15-13(23-16)8-4-9-18-15/h3-4,6-10H,2,5H2,1H3,(H2,19,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.238 kcal/mol

Physical Properties
Molecular Weight: 340.407 g/mol	logS: -7.54196	SlogP: 3.5029	Reactive groups: 0

Topological Properties
Globularity: 0.0147116	Sterimol/B1: 2.87973	Sterimol/B2: 3.33119	Sterimol/B3: 4.11013
Sterimol/B4: 8.26378	Sterimol/L: 18.2993

Surface and Volume Properties
Accessible surface: 602.7	Positive charged surface: 384.099	Negative charged surface: 218.601	Volume: 310.5
Hydrophobic surface: 407.55	Hydrophilic surface: 195.15

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.