MMsINC Database Search


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MMsINC code: MMs00132361

Type: Neutral
Formula: C₁₈H₂₃N₃O₂S

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)C1CCCC1)NC

InChI:

InChI=1/C18H23N3O2S/c1-19-18(24)21(14-5-3-4-6-14)11-13-9-12-7-8-15(23-2)10-16(12)20-17(13)22/h7-10,14H,3-6,11H2,1-2H3,(H,19,24)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6694 kcal/mol

Physical Properties
Molecular Weight: 345.467 g/mol	logS: -4.59246	SlogP: 2.7796	Reactive groups: 0

Topological Properties
Globularity: 0.0737083	Sterimol/B1: 2.32319	Sterimol/B2: 3.56796	Sterimol/B3: 4.07998
Sterimol/B4: 8.60963	Sterimol/L: 16.1186

Surface and Volume Properties
Accessible surface: 551.4	Positive charged surface: 386.952	Negative charged surface: 164.448	Volume: 329.5
Hydrophobic surface: 427.505	Hydrophilic surface: 123.895

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.