MMsINC Database Search


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MMsINC code: MMs01190519

Type: Neutral
Formula: C₁₇H₂₀N₄O₂S

SMILES:

S=C(NC1CC1)NCc1nc2cc(ccc2n1CC1CC1)C(O)=O

InChI:

InChI=1/C17H20N4O2S/c22-16(23)11-3-6-14-13(7-11)20-15(21(14)9-10-1-2-10)8-18-17(24)19-12-4-5-12/h3,6-7,10,12H,1-2,4-5,8-9H2,(H,22,23)(H2,18,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8891 kcal/mol

Physical Properties
Molecular Weight: 344.439 g/mol	logS: -3.88489	SlogP: 2.8038	Reactive groups: 1

Topological Properties
Globularity: 0.0642507	Sterimol/B1: 2.84725	Sterimol/B2: 4.73765	Sterimol/B3: 5.07071
Sterimol/B4: 7.23516	Sterimol/L: 17.809

Surface and Volume Properties
Accessible surface: 614.203	Positive charged surface: 370.766	Negative charged surface: 243.437	Volume: 327.875
Hydrophobic surface: 321.959	Hydrophilic surface: 292.244

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01190520
COMGENEX-ZINC06709418