MMsINC Database Search


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MMsINC code: MMs00387599

Type: Neutral
Formula: C₁₃H₁₃N₃O₃S

SMILES:

S1(=O)(=O)CC(NC(=O)c2cc3nccnc3cc2)CC1

InChI:

InChI=1/C13H13N3O3S/c17-13(16-10-3-6-20(18,19)8-10)9-1-2-11-12(7-9)15-5-4-14-11/h1-2,4-5,7,10H,3,6,8H2,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.515 kcal/mol

Physical Properties
Molecular Weight: 291.331 g/mol	logS: -1.29199	SlogP: 0.5467	Reactive groups: 0

Topological Properties
Globularity: 0.0378361	Sterimol/B1: 2.9752	Sterimol/B2: 3.40577	Sterimol/B3: 3.56904
Sterimol/B4: 4.99055	Sterimol/L: 15.9612

Surface and Volume Properties
Accessible surface: 487.367	Positive charged surface: 294.877	Negative charged surface: 192.49	Volume: 248.125
Hydrophobic surface: 333.646	Hydrophilic surface: 153.721

Pharmacophoric Properties
Hydrogen bond donors: 1	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.