MMsINC Database Search


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MMsINC code: MMs01065276

Type: Neutral
Formula: C₁₄H₁₃N₃O₃S

SMILES:

S(C)c1nc(C)c(cn1)C(=O)Nc1cc2OCOc2cc1

InChI:

InChI=1/C14H13N3O3S/c1-8-10(6-15-14(16-8)21-2)13(18)17-9-3-4-11-12(5-9)20-7-19-11/h3-6H,7H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4446 kcal/mol

Physical Properties
Molecular Weight: 303.342 g/mol	logS: -4.14936	SlogP: 2.48792	Reactive groups: 0

Topological Properties
Globularity: 0.0192403	Sterimol/B1: 2.19674	Sterimol/B2: 2.31499	Sterimol/B3: 3.4449
Sterimol/B4: 7.21439	Sterimol/L: 17.4882

Surface and Volume Properties
Accessible surface: 524.223	Positive charged surface: 331.592	Negative charged surface: 192.632	Volume: 264.625
Hydrophobic surface: 373.057	Hydrophilic surface: 151.166

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.