MMsINC Database Search


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MMsINC code: MMs02029127

Type: Neutral
Formula: C₁₄H₁₄N₄O₂S

SMILES:

S(=O)(=O)(NCCc1nc2n(c1)C=CC=C2)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7419 kcal/mol

Physical Properties
Molecular Weight: 302.358 g/mol	logS: -1.17785	SlogP: 1.29657	Reactive groups: 0

Topological Properties
Globularity: 0.0498818	Sterimol/B1: 3.07183	Sterimol/B2: 3.22312	Sterimol/B3: 3.98763
Sterimol/B4: 6.32215	Sterimol/L: 15.6229

Surface and Volume Properties
Accessible surface: 532.871	Positive charged surface: 311.795	Negative charged surface: 221.076	Volume: 268
Hydrophobic surface: 404.116	Hydrophilic surface: 128.755

Pharmacophoric Properties
Hydrogen bond donors: 1	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.