MMsINC Database Search


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MMsINC code: MMs01021389

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

S1N(C(C(=O)NCc2cccnc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C16H15N3O2S/c1-11(15(20)18-10-12-5-4-8-17-9-12)19-16(21)13-6-2-3-7-14(13)22-19/h2-9,11H,10H2,1H3,(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8375 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -3.71672	SlogP: 2.5158	Reactive groups: 0

Topological Properties
Globularity: 0.0649792	Sterimol/B1: 2.28481	Sterimol/B2: 3.772	Sterimol/B3: 4.20952
Sterimol/B4: 5.72073	Sterimol/L: 18.2238

Surface and Volume Properties
Accessible surface: 556.014	Positive charged surface: 331.229	Negative charged surface: 224.785	Volume: 288.625
Hydrophobic surface: 458.944	Hydrophilic surface: 97.07

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