MMsINC Database Search


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MMsINC code: MMs01894127

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

S=C1NC(=O)/C(=C\c2c3c(n(c2)C)cccc3)/C(=O)N1CC

InChI:

InChI=1/C16H15N3O2S/c1-3-19-15(21)12(14(20)17-16(19)22)8-10-9-18(2)13-7-5-4-6-11(10)13/h4-9H,3H2,1-2H3,(H,17,20,22)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3142 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -4.46951	SlogP: 2.1841	Reactive groups: 0

Topological Properties
Globularity: 0.0806028	Sterimol/B1: 2.65628	Sterimol/B2: 3.13207	Sterimol/B3: 3.55786
Sterimol/B4: 7.39502	Sterimol/L: 15.2526

Surface and Volume Properties
Accessible surface: 527.531	Positive charged surface: 300.644	Negative charged surface: 221.864	Volume: 287.625
Hydrophobic surface: 347.291	Hydrophilic surface: 180.24

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.