MMsINC Database Search


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MMsINC code: MMs01661046

Type: Neutral
Formula: C₁₈H₂₃N₃O₃S

SMILES:

S(CC(=O)NCCc1ccc(OC)cc1)C=1NC(=O)C=C(N=1)CCC

InChI:

InChI=1/C18H23N3O3S/c1-3-4-14-11-16(22)21-18(20-14)25-12-17(23)19-10-9-13-5-7-15(24-2)8-6-13/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,19,23)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0991 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -4.78991	SlogP: 2.25687	Reactive groups: 0

Topological Properties
Globularity: 0.030928	Sterimol/B1: 2.11319	Sterimol/B2: 2.99869	Sterimol/B3: 4.2186
Sterimol/B4: 8.57382	Sterimol/L: 20.8512

Surface and Volume Properties
Accessible surface: 676.437	Positive charged surface: 451.307	Negative charged surface: 225.129	Volume: 347.375
Hydrophobic surface: 465.133	Hydrophilic surface: 211.304

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.