MMsINC Database Search


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MMsINC code: MMs00149585

Type: Neutral
Formula: C₁₇H₁₃N₃O₂S₂

SMILES:

s1c2cc(ccc2nc1NC(=O)CSc1oc2c(n1)cccc2)C

InChI:

InChI=1/C17H13N3O2S2/c1-10-6-7-12-14(8-10)24-16(18-12)20-15(21)9-23-17-19-11-4-2-3-5-13(11)22-17/h2-8H,9H2,1H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4231 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -7.39523	SlogP: 4.47672	Reactive groups: 0

Topological Properties
Globularity: 0.00246979	Sterimol/B1: 2.37496	Sterimol/B2: 2.51218	Sterimol/B3: 4.11691
Sterimol/B4: 4.12736	Sterimol/L: 21.3742

Surface and Volume Properties
Accessible surface: 608.448	Positive charged surface: 321.952	Negative charged surface: 286.496	Volume: 311
Hydrophobic surface: 449.897	Hydrophilic surface: 158.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.