MMsINC Database Search


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MMsINC code: MMs00066405

Type: Neutral
Formula: C₁₆H₁₅N₅OS

SMILES:

S(CC(=O)N\N=C(/C)\c1ccncc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H15N5OS/c1-11(12-6-8-17-9-7-12)20-21-15(22)10-23-16-18-13-4-2-3-5-14(13)19-16/h2-9H,10H2,1H3,(H,18,19)(H,21,22)/b20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1121 kcal/mol

Physical Properties
Molecular Weight: 325.396 g/mol	logS: -4.65545	SlogP: 2.5904	Reactive groups: 0

Topological Properties
Globularity: 0.0168127	Sterimol/B1: 2.61553	Sterimol/B2: 3.09002	Sterimol/B3: 3.25571
Sterimol/B4: 6.73254	Sterimol/L: 17.6587

Surface and Volume Properties
Accessible surface: 586.028	Positive charged surface: 361.32	Negative charged surface: 224.708	Volume: 299.875
Hydrophobic surface: 423.137	Hydrophilic surface: 162.891

Pharmacophoric Properties
Hydrogen bond donors: 3	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.