MMsINC Database Search


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MMsINC code: MMs00311975

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CCCO)NCC

InChI:

InChI=1/C18H23N3O4S/c1-2-19-18(26)21(4-3-5-22)11-13-8-12-9-15-16(25-7-6-24-15)10-14(12)20-17(13)23/h8-10,22H,2-7,11H2,1H3,(H,19,26)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9543 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -4.1622	SlogP: 1.3721	Reactive groups: 0

Topological Properties
Globularity: 0.131351	Sterimol/B1: 2.50447	Sterimol/B2: 2.5535	Sterimol/B3: 6.10018
Sterimol/B4: 8.00767	Sterimol/L: 16.2501

Surface and Volume Properties
Accessible surface: 622.25	Positive charged surface: 446.824	Negative charged surface: 175.425	Volume: 345.25
Hydrophobic surface: 418.175	Hydrophilic surface: 204.075

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

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Ions/Tautomers related molecules: no related molecules available.