MMsINC Database Search


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MMsINC code: MMs02680358

Type: Neutral
Formula: C₁₄H₁₃N₃O₃S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nc(ccn1)C

InChI:

InChI=1/C14H13N3O3S/c1-9-4-5-15-14(16-9)21-7-13(18)17-10-2-3-11-12(6-10)20-8-19-11/h2-6H,7-8H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4054 kcal/mol

Physical Properties
Molecular Weight: 303.342 g/mol	logS: -4.1758	SlogP: 2.24452	Reactive groups: 0

Topological Properties
Globularity: 0.0118298	Sterimol/B1: 2.19032	Sterimol/B2: 3.00332	Sterimol/B3: 3.07268
Sterimol/B4: 5.32738	Sterimol/L: 19.0673

Surface and Volume Properties
Accessible surface: 541.865	Positive charged surface: 356.409	Negative charged surface: 185.456	Volume: 268.5
Hydrophobic surface: 379.038	Hydrophilic surface: 162.827

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.