MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00311876

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCO)NCC(C)C

InChI:

InChI=1/C18H23N3O4S/c1-11(2)8-19-18(26)21(3-4-22)9-13-5-12-6-15-16(25-10-24-15)7-14(12)20-17(13)23/h5-7,11,22H,3-4,8-10H2,1-2H3,(H,19,26)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7074 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -4.06947	SlogP: 1.5756	Reactive groups: 0

Topological Properties
Globularity: 0.0918224	Sterimol/B1: 2.28564	Sterimol/B2: 2.77019	Sterimol/B3: 6.67884
Sterimol/B4: 7.72548	Sterimol/L: 18.206

Surface and Volume Properties
Accessible surface: 615.427	Positive charged surface: 434.25	Negative charged surface: 181.177	Volume: 347.875
Hydrophobic surface: 379.987	Hydrophilic surface: 235.44

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.