MMsINC Database Search


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MMsINC code: MMs02332652

Type: Neutral
Formula: C₁₄H₁₄N₆O₂S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNc1cc(nc2nccnc12)N

InChI:

InChI=1/C14H14N6O2S/c15-12-7-11(13-14(20-12)18-6-5-17-13)19-8-9-1-3-10(4-2-9)23(16,21)22/h1-7H,8H2,(H2,16,21,22)(H3,15,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1563 kcal/mol

Physical Properties
Molecular Weight: 330.372 g/mol	logS: -2.95867	SlogP: 1.1329	Reactive groups: 0

Topological Properties
Globularity: 0.0464601	Sterimol/B1: 2.42007	Sterimol/B2: 4.71896	Sterimol/B3: 4.8164
Sterimol/B4: 5.97167	Sterimol/L: 16.3433

Surface and Volume Properties
Accessible surface: 553.845	Positive charged surface: 355.227	Negative charged surface: 198.618	Volume: 284.5
Hydrophobic surface: 270.827	Hydrophilic surface: 283.018

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

MMs02332653
NCID-ZINC01703632