MMsINC Database Search


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MMsINC code: MMs02327429

Type: Neutral
Formula: C₉H₁₀N₄O₂S

SMILES:

S=C1N=CNc2n(cnc12)CCCC(O)=O

InChI:

InChI=1/C9H10N4O2S/c14-6(15)2-1-3-13-5-12-7-8(13)10-4-11-9(7)16/h4-5H,1-3H2,(H,14,15)(H,10,11,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8616 kcal/mol

Physical Properties
Molecular Weight: 238.271 g/mol	logS: -2.38295	SlogP: 1.1436	Reactive groups: 0

Topological Properties
Globularity: 0.0820854	Sterimol/B1: 2.54496	Sterimol/B2: 3.0375	Sterimol/B3: 3.8269
Sterimol/B4: 6.55978	Sterimol/L: 14.7212

Surface and Volume Properties
Accessible surface: 432.142	Positive charged surface: 262.599	Negative charged surface: 169.543	Volume: 205.125
Hydrophobic surface: 175.378	Hydrophilic surface: 256.764

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02327430
NCID-ZINC01696710