MMsINC Database Search


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MMsINC code: MMs00086055

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S

SMILES:

S=C(NC(=O)c1oc2c(cccc2)c1C)NCc1cccnc1

InChI:

InChI=1/C17H15N3O2S/c1-11-13-6-2-3-7-14(13)22-15(11)16(21)20-17(23)19-10-12-5-4-8-18-9-12/h2-9H,10H2,1H3,(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8421 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -5.26298	SlogP: 3.20712	Reactive groups: 0

Topological Properties
Globularity: 0.0260905	Sterimol/B1: 2.69392	Sterimol/B2: 3.41806	Sterimol/B3: 3.81839
Sterimol/B4: 7.46683	Sterimol/L: 18.3058

Surface and Volume Properties
Accessible surface: 578.446	Positive charged surface: 354.332	Negative charged surface: 218.187	Volume: 300.125
Hydrophobic surface: 440.238	Hydrophilic surface: 138.208

Pharmacophoric Properties
Hydrogen bond donors: 2	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.