MMsINC Database Search


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MMsINC code: MMs01219381

Type: Neutral
Formula: C₂₁H₃₀N₄O₂S

SMILES:

S(Cc1oc(cc1)C(=O)NCC1CC1)c1nc(cc(n1)N(CC)CC)C(C)C

InChI:

InChI=1/C21H30N4O2S/c1-5-25(6-2)19-11-17(14(3)4)23-21(24-19)28-13-16-9-10-18(27-16)20(26)22-12-15-7-8-15/h9-11,14-15H,5-8,12-13H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2732 kcal/mol

Physical Properties
Molecular Weight: 402.563 g/mol	logS: -5.96813	SlogP: 4.7377	Reactive groups: 0

Topological Properties
Globularity: 0.0993298	Sterimol/B1: 3.00148	Sterimol/B2: 4.22237	Sterimol/B3: 5.91631
Sterimol/B4: 8.34509	Sterimol/L: 19.5063

Surface and Volume Properties
Accessible surface: 744.99	Positive charged surface: 494.967	Negative charged surface: 250.023	Volume: 408.75
Hydrophobic surface: 479.888	Hydrophilic surface: 265.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.