MMsINC Database Search


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MMsINC code: MMs01217120

Type: Neutral
Formula: C₂₀H₂₆N₄O₃S

SMILES:

S(Cc1oc(cc1)C(=O)N1CCCC1)c1nc(cc(n1)N1CCOCC1)CC

InChI:

InChI=1/C20H26N4O3S/c1-2-15-13-18(23-9-11-26-12-10-23)22-20(21-15)28-14-16-5-6-17(27-16)19(25)24-7-3-4-8-24/h5-6,13H,2-4,7-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6494 kcal/mol

Physical Properties
Molecular Weight: 402.519 g/mol	logS: -5.2211	SlogP: 3.26327	Reactive groups: 0

Topological Properties
Globularity: 0.100291	Sterimol/B1: 2.54931	Sterimol/B2: 3.03228	Sterimol/B3: 7.04441
Sterimol/B4: 9.61514	Sterimol/L: 19.1096

Surface and Volume Properties
Accessible surface: 708.335	Positive charged surface: 524.155	Negative charged surface: 184.18	Volume: 381.5
Hydrophobic surface: 560.131	Hydrophilic surface: 148.204

Pharmacophoric Properties
Hydrogen bond donors: 0	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.