MMsINC Database Search


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MMsINC code: MMs00311893

Type: Neutral
Formula: C₁₈H₂₃N₃O₅S

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCCO)NCCOC

InChI:

InChI=1/C18H23N3O5S/c1-24-6-3-19-18(27)21(4-2-5-22)10-13-7-12-8-15-16(26-11-25-15)9-14(12)20-17(13)23/h7-9,22H,2-6,10-11H2,1H3,(H,19,27)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5761 kcal/mol

Physical Properties
Molecular Weight: 393.464 g/mol	logS: -3.68313	SlogP: 0.9561	Reactive groups: 0

Topological Properties
Globularity: 0.12	Sterimol/B1: 2.86948	Sterimol/B2: 3.44292	Sterimol/B3: 5.7808
Sterimol/B4: 6.59958	Sterimol/L: 18.1078

Surface and Volume Properties
Accessible surface: 648.914	Positive charged surface: 480.776	Negative charged surface: 168.138	Volume: 356.625
Hydrophobic surface: 427.989	Hydrophilic surface: 220.925

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.