MMsINC Database Search


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MMsINC code: MMs00661969

Type: Neutral
Formula: C₁₇H₁₃N₃O₂S₂

SMILES:

s1c2c(nc1NC(=O)CSc1oc3c(n1)cccc3)c(ccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3277 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -7.08178	SlogP: 4.47672	Reactive groups: 0

Topological Properties
Globularity: 0.00271835	Sterimol/B1: 1.969	Sterimol/B2: 2.37618	Sterimol/B3: 2.51219
Sterimol/B4: 6.84647	Sterimol/L: 20.3542

Surface and Volume Properties
Accessible surface: 596.903	Positive charged surface: 325.432	Negative charged surface: 271.471	Volume: 310.125
Hydrophobic surface: 442.735	Hydrophilic surface: 154.168

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.