MMsINC Database Search


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MMsINC code: MMs03883056

Type: Neutral
Formula: C₁₆H₁₄N₄O₃S

SMILES:

s1ccnc1NC(=O)C(NC(=O)c1nc2c(cc1)cccc2)CO

InChI:

InChI=1/C16H14N4O3S/c21-9-13(15(23)20-16-17-7-8-24-16)19-14(22)12-6-5-10-3-1-2-4-11(10)18-12/h1-8,13,21H,9H2,(H,19,22)(H,17,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1206 kcal/mol

Physical Properties
Molecular Weight: 342.379 g/mol	logS: -3.53773	SlogP: 1.4207	Reactive groups: 0

Topological Properties
Globularity: 0.0435725	Sterimol/B1: 3.15669	Sterimol/B2: 3.31655	Sterimol/B3: 4.23004
Sterimol/B4: 6.26472	Sterimol/L: 18.0041

Surface and Volume Properties
Accessible surface: 583.223	Positive charged surface: 333.561	Negative charged surface: 244.126	Volume: 299.375
Hydrophobic surface: 414.945	Hydrophilic surface: 168.278

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.