MMsINC Database Search


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MMsINC code: MMs00877965

Type: Neutral
Formula: C₁₄H₁₄N₄O₂S

SMILES:

S(=O)(=O)(NCCc1nc[nH]c1)c1c2ncccc2ccc1

InChI:

InChI=1/C14H14N4O2S/c19-21(20,18-8-6-12-9-15-10-17-12)13-5-1-3-11-4-2-7-16-14(11)13/h1-5,7,9-10,18H,6,8H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5458 kcal/mol

Physical Properties
Molecular Weight: 302.358 g/mol	logS: -2.39791	SlogP: 1.47887	Reactive groups: 0

Topological Properties
Globularity: 0.072462	Sterimol/B1: 2.328	Sterimol/B2: 4.79591	Sterimol/B3: 5.01414
Sterimol/B4: 5.78197	Sterimol/L: 13.9349

Surface and Volume Properties
Accessible surface: 495.743	Positive charged surface: 302.11	Negative charged surface: 188.098	Volume: 265.25
Hydrophobic surface: 343.896	Hydrophilic surface: 151.847

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

MMs00877966
CHEMDIV-ZINC02465222